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/D4-179ffdb8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/D4-179ffdb8/inputs/seq.fa: 1 curr_seq: _UGGUGCUAGAACAUGGAGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGUGCUAGAACAUGGAGGAU 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/D4-179ffdb8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/D4-179ffdb8/inputs/seq.fa: 1 curr_seq: _UGGUGCUAGAACAUGGAGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGUGCUAGAACAUGGAGGAU 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/D4-179ffdb8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/D4-179ffdb8/inputs/seq.fa: 1 curr_seq: _UGGUGCUAGAACAUGGAGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGUGCUAGAACAUGGAGGAU 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/D4-179ffdb8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/D4-179ffdb8/inputs/seq.fa: 1 curr_seq: _UGGUGCUAGAACAUGGAGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGUGCUAGAACAUGGAGGAU 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/D4-179ffdb8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/D4-179ffdb8/inputs/seq.fa: 1 curr_seq: _UGGUGCUAGAACAUGGAGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGUGCUAGAACAUGGAGGAU 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/D4-179ffdb8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/D4-179ffdb8/inputs/seq.fa: 1 curr_seq: _UGGUGCUAGAACAUGGAGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGUGCUAGAACAUGGAGGAU 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/D4-179ffdb8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/D4-179ffdb8/inputs/seq.fa: 1 curr_seq: _UGGUGCUAGAACAUGGAGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGUGCUAGAACAUGGAGGAU 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/D4-179ffdb8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/D4-179ffdb8/inputs/seq.fa: 1 curr_seq: _UGGUGCUAGAACAUGGAGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGUGCUAGAACAUGGAGGAU 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/D4-179ffdb8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/D4-179ffdb8/inputs/seq.fa: 1 curr_seq: _UGGUGCUAGAACAUGGAGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGUGCUAGAACAUGGAGGAU 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/D4-179ffdb8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/D4-179ffdb8/inputs/seq.fa: 1 curr_seq: _UGGUGCUAGAACAUGGAGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGUGCUAGAACAUGGAGGAU 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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: -79.882829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.882829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.882829 (E_RNA) where: Base-Base interactions energy: -1.700 where: short stacking energy: -1.700 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -79.882829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.882829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.882829 (E_RNA) where: Base-Base interactions energy: -1.700 where: short stacking energy: -1.700 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -79.882829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.882829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.882829 (E_RNA) where: Base-Base interactions energy: -1.700 where: short stacking energy: -1.700 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -79.882829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.882829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.882829 (E_RNA) where: Base-Base interactions energy: -1.700 where: short stacking energy: -1.700 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -79.882829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.882829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.882829 (E_RNA) where: Base-Base interactions energy: -1.700 where: short stacking energy: -1.700 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -79.882829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.882829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.882829 (E_RNA) where: Base-Base interactions energy: -1.700 where: short stacking energy: -1.700 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -79.882829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.882829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.882829 (E_RNA) where: Base-Base interactions energy: -1.700 where: short stacking energy: -1.700 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -79.882829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.882829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.882829 (E_RNA) where: Base-Base interactions energy: -1.700 where: short stacking energy: -1.700 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -79.882829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.882829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.882829 (E_RNA) where: Base-Base interactions energy: -1.700 where: short stacking energy: -1.700 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -79.882829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.882829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.882829 (E_RNA) where: Base-Base interactions energy: -1.700 where: short stacking energy: -1.700 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -148.380210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.380210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.380210 (E_RNA) where: Base-Base interactions energy: -80.081 where: short stacking energy: -62.445 Base-Backbone interact. energy: -0.011 local terms energy: -68.287741 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -11.723 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -16.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -131.450238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.450238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.450238 (E_RNA) where: Base-Base interactions energy: -62.448 where: short stacking energy: -62.448 Base-Backbone interact. energy: -0.002 local terms energy: -68.999749 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: -13.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -116.980860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.980860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.980860 (E_RNA) where: Base-Base interactions energy: -57.249 where: short stacking energy: -47.005 Base-Backbone interact. energy: -0.122 local terms energy: -59.609775 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -7.352 tors. eta vs tors. theta energy: -11.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -111.670614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.670614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.670614 (E_RNA) where: Base-Base interactions energy: -51.159 where: short stacking energy: -36.412 Base-Backbone interact. energy: -0.113 local terms energy: -60.398781 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -13.304 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -7.177 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -137.124120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.124120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.124120 (E_RNA) where: Base-Base interactions energy: -77.377 where: short stacking energy: -39.920 Base-Backbone interact. energy: 1.517 local terms energy: -61.263453 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -11.685 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -106.765299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.765299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.765299 (E_RNA) where: Base-Base interactions energy: -45.169 where: short stacking energy: -42.730 Base-Backbone interact. energy: -1.392 local terms energy: -60.204199 where: bonds (distance) C4'-P energy: -12.244 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -8.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -102.136446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.136446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.136446 (E_RNA) where: Base-Base interactions energy: -42.966 where: short stacking energy: -38.898 Base-Backbone interact. energy: -0.057 local terms energy: -59.113588 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -8.512 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -9.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -95.418609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.418609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.418609 (E_RNA) where: Base-Base interactions energy: -36.014 where: short stacking energy: -36.014 Base-Backbone interact. energy: -0.032 local terms energy: -59.372173 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -9.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -92.030946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.030946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.030946 (E_RNA) where: Base-Base interactions energy: -34.856 where: short stacking energy: -34.615 Base-Backbone interact. energy: -0.065 local terms energy: -57.109775 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -13.013 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -7.737 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -79.449983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.449983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.449983 (E_RNA) where: Base-Base interactions energy: -2.975 where: short stacking energy: -2.975 Base-Backbone interact. energy: -0.000 local terms energy: -76.475258 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -4.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -159.680518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.680518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.680518 (E_RNA) where: Base-Base interactions energy: -85.414 where: short stacking energy: -58.587 Base-Backbone interact. energy: -0.026 local terms energy: -74.240712 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -12.061 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: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -122.115357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.115357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.115357 (E_RNA) where: Base-Base interactions energy: -68.167 where: short stacking energy: -42.206 Base-Backbone interact. energy: -0.194 local terms energy: -53.754125 where: bonds (distance) C4'-P energy: -11.910 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -9.706 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: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -124.026333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.026333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.026333 (E_RNA) where: Base-Base interactions energy: -58.143 where: short stacking energy: -43.950 Base-Backbone interact. energy: -0.290 local terms energy: -65.593396 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -8.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -128.564567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.564567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.564567 (E_RNA) where: Base-Base interactions energy: -66.735 where: short stacking energy: -46.219 Base-Backbone interact. energy: -0.263 local terms energy: -61.566512 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -7.556 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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -100.879976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.879976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.879976 (E_RNA) where: Base-Base interactions energy: -45.274 where: short stacking energy: -29.353 Base-Backbone interact. energy: -0.198 local terms energy: -55.407981 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -2.144 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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -95.534184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.534184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.534184 (E_RNA) where: Base-Base interactions energy: -42.694 where: short stacking energy: -32.714 Base-Backbone interact. energy: -1.233 local terms energy: -51.606320 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -8.456 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -4.670 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: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -103.176900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.176900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.176900 (E_RNA) where: Base-Base interactions energy: -40.346 where: short stacking energy: -34.979 Base-Backbone interact. energy: -0.094 local terms energy: -62.737233 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -8.045 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: 3 Temperature: 1.250000 Total energy: -86.746737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.746737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.746737 (E_RNA) where: Base-Base interactions energy: -34.107 where: short stacking energy: -34.707 Base-Backbone interact. energy: 0.317 local terms energy: -52.956787 where: bonds (distance) C4'-P energy: -10.807 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -7.175 tors. eta vs tors. theta energy: -4.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -75.837159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.837159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.837159 (E_RNA) where: Base-Base interactions energy: -33.920 where: short stacking energy: -30.326 Base-Backbone interact. energy: -0.338 local terms energy: -41.580031 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -12.815 flat angles C4'-P-C4' energy: -11.301 flat angles P-C4'-P energy: -5.043 tors. eta vs tors. theta energy: 0.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -80.992514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.992514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.992514 (E_RNA) where: Base-Base interactions energy: -33.699 where: short stacking energy: -33.977 Base-Backbone interact. energy: -0.481 local terms energy: -46.812495 where: bonds (distance) C4'-P energy: -11.477 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -8.028 flat angles P-C4'-P energy: -6.179 tors. eta vs tors. theta energy: -8.217 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: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -154.913904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.913904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.913904 (E_RNA) where: Base-Base interactions energy: -83.491 where: short stacking energy: -54.018 Base-Backbone interact. energy: 0.407 local terms energy: -71.829965 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -13.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -136.487149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.487149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.487149 (E_RNA) where: Base-Base interactions energy: -72.497 where: short stacking energy: -52.886 Base-Backbone interact. energy: -0.519 local terms energy: -63.471347 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -9.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -132.056352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.056352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.056352 (E_RNA) where: Base-Base interactions energy: -69.061 where: short stacking energy: -57.735 Base-Backbone interact. energy: -0.180 local terms energy: -62.815773 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -12.626 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -14.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -122.576091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.576091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.576091 (E_RNA) where: Base-Base interactions energy: -60.341 where: short stacking energy: -46.311 Base-Backbone interact. energy: 0.709 local terms energy: -62.944753 where: bonds (distance) C4'-P energy: -9.735 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -11.020 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -13.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -133.285040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.285040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.285040 (E_RNA) where: Base-Base interactions energy: -65.375 where: short stacking energy: -50.724 Base-Backbone interact. energy: -0.118 local terms energy: -67.792828 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -15.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -105.799100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.799100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.799100 (E_RNA) where: Base-Base interactions energy: -51.879 where: short stacking energy: -29.651 Base-Backbone interact. energy: -0.191 local terms energy: -53.728935 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -10.172 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -4.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -104.233411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.233411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.233411 (E_RNA) where: Base-Base interactions energy: -46.579 where: short stacking energy: -30.402 Base-Backbone interact. energy: -0.756 local terms energy: -56.898638 where: bonds (distance) C4'-P energy: -11.681 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -6.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -83.714801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.714801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.714801 (E_RNA) where: Base-Base interactions energy: -33.666 where: short stacking energy: -26.520 Base-Backbone interact. energy: -0.571 local terms energy: -49.477141 where: bonds (distance) C4'-P energy: -11.660 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -7.408 tors. eta vs tors. theta energy: -1.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -83.916429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.916429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.916429 (E_RNA) where: Base-Base interactions energy: -33.458 where: short stacking energy: -30.205 Base-Backbone interact. energy: -0.073 local terms energy: -50.385617 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -10.091 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -5.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -78.681105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.681105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.681105 (E_RNA) where: Base-Base interactions energy: -34.890 where: short stacking energy: -34.890 Base-Backbone interact. energy: -0.127 local terms energy: -43.663599 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -10.323 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -3.107 tors. eta vs tors. theta energy: -0.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -157.696726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.696726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.696726 (E_RNA) where: Base-Base interactions energy: -85.901 where: short stacking energy: -55.979 Base-Backbone interact. energy: -0.136 local terms energy: -71.660679 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -13.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -145.966413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.966413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.966413 (E_RNA) where: Base-Base interactions energy: -74.803 where: short stacking energy: -59.666 Base-Backbone interact. energy: -0.257 local terms energy: -70.905623 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -13.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -146.792384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.792384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.792384 (E_RNA) where: Base-Base interactions energy: -80.920 where: short stacking energy: -54.849 Base-Backbone interact. energy: -0.052 local terms energy: -65.820093 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -11.943 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -13.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -125.367034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.367034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.367034 (E_RNA) where: Base-Base interactions energy: -71.351 where: short stacking energy: -38.559 Base-Backbone interact. energy: -0.863 local terms energy: -53.152860 where: bonds (distance) C4'-P energy: -10.554 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -12.954 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -4.005 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: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -119.196095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.196095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.196095 (E_RNA) where: Base-Base interactions energy: -55.669 where: short stacking energy: -38.252 Base-Backbone interact. energy: 0.495 local terms energy: -64.021995 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -9.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -100.341223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.341223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.341223 (E_RNA) where: Base-Base interactions energy: -43.598 where: short stacking energy: -35.272 Base-Backbone interact. energy: -0.418 local terms energy: -56.324805 where: bonds (distance) C4'-P energy: -11.129 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -5.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -97.954909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.954909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.954909 (E_RNA) where: Base-Base interactions energy: -49.083 where: short stacking energy: -27.424 Base-Backbone interact. energy: -0.529 local terms energy: -48.343445 where: bonds (distance) C4'-P energy: -11.547 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -12.964 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -2.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -98.621707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.621707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.621707 (E_RNA) where: Base-Base interactions energy: -58.785 where: short stacking energy: -38.374 Base-Backbone interact. energy: -1.087 local terms energy: -38.749597 where: bonds (distance) C4'-P energy: -7.769 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -9.354 flat angles P-C4'-P energy: -1.485 tors. eta vs tors. theta energy: -6.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -82.585374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.585374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.585374 (E_RNA) where: Base-Base interactions energy: -35.417 where: short stacking energy: -26.977 Base-Backbone interact. energy: 0.098 local terms energy: -47.266604 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -7.413 flat angles P-C4'-P energy: -4.864 tors. eta vs tors. theta energy: -3.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -78.476179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.476179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.476179 (E_RNA) where: Base-Base interactions energy: -30.779 where: short stacking energy: -19.905 Base-Backbone interact. energy: 2.037 local terms energy: -49.733751 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -11.921 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: 4.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -167.211179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.211179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.211179 (E_RNA) where: Base-Base interactions energy: -99.729 where: short stacking energy: -66.160 Base-Backbone interact. energy: -0.376 local terms energy: -67.106164 where: bonds (distance) C4'-P energy: -10.808 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -19.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -149.039378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.039378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.039378 (E_RNA) where: Base-Base interactions energy: -85.048 where: short stacking energy: -52.737 Base-Backbone interact. energy: -0.027 local terms energy: -63.963474 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -6.258 tors. eta vs tors. theta energy: -10.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -157.473159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.473159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.473159 (E_RNA) where: Base-Base interactions energy: -88.259 where: short stacking energy: -55.120 Base-Backbone interact. energy: -0.067 local terms energy: -69.147071 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -13.005 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -11.270 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: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -128.446867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.446867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.446867 (E_RNA) where: Base-Base interactions energy: -67.652 where: short stacking energy: -41.375 Base-Backbone interact. energy: -1.182 local terms energy: -59.613243 where: bonds (distance) C4'-P energy: -9.806 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -7.589 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: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -113.164558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.164558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.164558 (E_RNA) where: Base-Base interactions energy: -54.777 where: short stacking energy: -49.121 Base-Backbone interact. energy: 0.794 local terms energy: -59.182142 where: bonds (distance) C4'-P energy: -5.851 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -11.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -104.510778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.510778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.510778 (E_RNA) where: Base-Base interactions energy: -43.260 where: short stacking energy: -30.838 Base-Backbone interact. energy: -0.091 local terms energy: -61.159692 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -7.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -84.017253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.017253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.017253 (E_RNA) where: Base-Base interactions energy: -32.881 where: short stacking energy: -18.777 Base-Backbone interact. energy: 0.798 local terms energy: -51.934659 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -13.561 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: 2.422 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: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -90.033288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.033288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.033288 (E_RNA) where: Base-Base interactions energy: -42.145 where: short stacking energy: -33.230 Base-Backbone interact. energy: -0.186 local terms energy: -47.702511 where: bonds (distance) C4'-P energy: -11.174 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -8.582 flat angles P-C4'-P energy: -5.604 tors. eta vs tors. theta energy: -8.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -82.040777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.040777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.040777 (E_RNA) where: Base-Base interactions energy: -34.730 where: short stacking energy: -26.692 Base-Backbone interact. energy: 1.228 local terms energy: -48.538187 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: 2.788 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: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -100.728149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.728149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.728149 (E_RNA) where: Base-Base interactions energy: -57.354 where: short stacking energy: -22.404 Base-Backbone interact. energy: -0.233 local terms energy: -43.141798 where: bonds (distance) C4'-P energy: -12.132 bonds (distance) P-C4' energy: -11.006 flat angles C4'-P-C4' energy: -10.744 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -1.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -163.765348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.765348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.765348 (E_RNA) where: Base-Base interactions energy: -94.260 where: short stacking energy: -62.134 Base-Backbone interact. energy: -0.196 local terms energy: -69.309088 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -15.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -161.116714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.116714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.116714 (E_RNA) where: Base-Base interactions energy: -87.737 where: short stacking energy: -56.377 Base-Backbone interact. energy: 0.095 local terms energy: -73.474760 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -15.076 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: 7 Temperature: 1.000000 Total energy: -158.240549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.240549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.240549 (E_RNA) where: Base-Base interactions energy: -85.437 where: short stacking energy: -50.996 Base-Backbone interact. energy: -1.186 local terms energy: -71.617365 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -11.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -105.868470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.868470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.868470 (E_RNA) where: Base-Base interactions energy: -46.944 where: short stacking energy: -33.735 Base-Backbone interact. energy: -0.399 local terms energy: -58.525363 where: bonds (distance) C4'-P energy: -11.586 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -7.548 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: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -134.356925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.356925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.356925 (E_RNA) where: Base-Base interactions energy: -76.461 where: short stacking energy: -36.202 Base-Backbone interact. energy: -0.213 local terms energy: -57.683039 where: bonds (distance) C4'-P energy: -10.679 bonds (distance) P-C4' energy: -12.213 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -10.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -99.296158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.296158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.296158 (E_RNA) where: Base-Base interactions energy: -41.743 where: short stacking energy: -38.099 Base-Backbone interact. energy: -0.101 local terms energy: -57.451673 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -12.016 flat angles P-C4'-P energy: -7.626 tors. eta vs tors. theta energy: -6.395 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: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -95.704580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.704580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.704580 (E_RNA) where: Base-Base interactions energy: -38.039 where: short stacking energy: -37.976 Base-Backbone interact. energy: -0.116 local terms energy: -57.549077 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -7.161 tors. eta vs tors. theta energy: -2.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -87.988528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.988528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.988528 (E_RNA) where: Base-Base interactions energy: -42.283 where: short stacking energy: -32.354 Base-Backbone interact. energy: -0.011 local terms energy: -45.694531 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -11.419 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: 0.985 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: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -80.873167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.873167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.873167 (E_RNA) where: Base-Base interactions energy: -30.162 where: short stacking energy: -28.976 Base-Backbone interact. energy: -0.600 local terms energy: -50.111103 where: bonds (distance) C4'-P energy: -10.506 bonds (distance) P-C4' energy: -12.693 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -4.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -80.546815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.546815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.546815 (E_RNA) where: Base-Base interactions energy: -32.718 where: short stacking energy: -29.636 Base-Backbone interact. energy: -0.036 local terms energy: -47.793384 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -11.021 flat angles C4'-P-C4' energy: -9.079 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -6.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -187.241535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.241535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.241535 (E_RNA) where: Base-Base interactions energy: -111.317 where: short stacking energy: -73.396 Base-Backbone interact. energy: -0.003 local terms energy: -75.921484 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -17.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -151.359937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.359937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.359937 (E_RNA) where: Base-Base interactions energy: -96.090 where: short stacking energy: -42.173 Base-Backbone interact. energy: 0.803 local terms energy: -56.072832 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -11.532 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -4.855 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: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -127.171259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.171259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.171259 (E_RNA) where: Base-Base interactions energy: -65.255 where: short stacking energy: -45.369 Base-Backbone interact. energy: -0.091 local terms energy: -61.825443 where: bonds (distance) C4'-P energy: -8.863 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -10.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -145.656907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.656907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.656907 (E_RNA) where: Base-Base interactions energy: -75.728 where: short stacking energy: -44.228 Base-Backbone interact. energy: -0.046 local terms energy: -69.883206 where: bonds (distance) C4'-P energy: -10.891 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -10.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -155.285138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.285138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.285138 (E_RNA) where: Base-Base interactions energy: -90.665 where: short stacking energy: -56.501 Base-Backbone interact. energy: -0.098 local terms energy: -64.522404 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -8.245 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -14.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -90.314226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.314226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.314226 (E_RNA) where: Base-Base interactions energy: -35.851 where: short stacking energy: -30.726 Base-Backbone interact. energy: -0.589 local terms energy: -53.874132 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: -7.863 tors. eta vs tors. theta energy: -1.553 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: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -81.579630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.579630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.579630 (E_RNA) where: Base-Base interactions energy: -32.197 where: short stacking energy: -28.934 Base-Backbone interact. energy: -0.149 local terms energy: -49.233813 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -5.324 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: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -91.955820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.955820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.955820 (E_RNA) where: Base-Base interactions energy: -44.783 where: short stacking energy: -43.183 Base-Backbone interact. energy: -0.124 local terms energy: -47.049331 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -10.458 flat angles P-C4'-P energy: -1.704 tors. eta vs tors. theta energy: -8.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -89.247706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.247706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.247706 (E_RNA) where: Base-Base interactions energy: -38.400 where: short stacking energy: -35.757 Base-Backbone interact. energy: -0.364 local terms energy: -50.483500 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -11.539 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -5.451 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: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -81.987345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.987345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.987345 (E_RNA) where: Base-Base interactions energy: -27.798 where: short stacking energy: -25.263 Base-Backbone interact. energy: -0.562 local terms energy: -53.626996 where: bonds (distance) C4'-P energy: -8.883 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -12.623 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: 9 Temperature: 0.900000 Total energy: -184.177691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.177691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.177691 (E_RNA) where: Base-Base interactions energy: -101.810 where: short stacking energy: -67.024 Base-Backbone interact. energy: -0.612 local terms energy: -81.755820 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -18.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -157.346165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.346165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.346165 (E_RNA) where: Base-Base interactions energy: -96.289 where: short stacking energy: -54.566 Base-Backbone interact. energy: 0.375 local terms energy: -61.431816 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -12.924 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -7.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -123.192492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.192492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.192492 (E_RNA) where: Base-Base interactions energy: -61.072 where: short stacking energy: -37.996 Base-Backbone interact. energy: -0.205 local terms energy: -61.915186 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -8.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -165.942554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.942554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.942554 (E_RNA) where: Base-Base interactions energy: -91.947 where: short stacking energy: -40.439 Base-Backbone interact. energy: -0.094 local terms energy: -73.901694 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -11.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -109.534766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.534766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.534766 (E_RNA) where: Base-Base interactions energy: -43.424 where: short stacking energy: -37.817 Base-Backbone interact. energy: -0.195 local terms energy: -65.915356 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -8.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -91.968779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.968779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.968779 (E_RNA) where: Base-Base interactions energy: -34.567 where: short stacking energy: -34.567 Base-Backbone interact. energy: -0.179 local terms energy: -57.222867 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -3.181 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: 7, replica: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -94.656175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.656175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.656175 (E_RNA) where: Base-Base interactions energy: -44.525 where: short stacking energy: -43.319 Base-Backbone interact. energy: -0.070 local terms energy: -50.060788 where: bonds (distance) C4'-P energy: -10.808 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -8.114 flat angles P-C4'-P energy: -6.636 tors. eta vs tors. theta energy: -9.250 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: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -85.322253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.322253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.322253 (E_RNA) where: Base-Base interactions energy: -39.071 where: short stacking energy: -29.692 Base-Backbone interact. energy: -0.690 local terms energy: -45.560830 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -8.260 flat angles C4'-P-C4' energy: -6.704 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -5.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -82.074521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.074521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.074521 (E_RNA) where: Base-Base interactions energy: -34.302 where: short stacking energy: -34.302 Base-Backbone interact. energy: 1.101 local terms energy: -48.874173 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -9.410 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -2.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -83.072376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.072376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.072376 (E_RNA) where: Base-Base interactions energy: -26.533 where: short stacking energy: -26.081 Base-Backbone interact. energy: -0.703 local terms energy: -55.835999 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -10.306 flat angles P-C4'-P energy: -9.026 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: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -179.261365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.261365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.261365 (E_RNA) where: Base-Base interactions energy: -104.199 where: short stacking energy: -59.636 Base-Backbone interact. energy: 0.530 local terms energy: -75.592264 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -16.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -151.296947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.296947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.296947 (E_RNA) where: Base-Base interactions energy: -88.680 where: short stacking energy: -49.254 Base-Backbone interact. energy: 0.840 local terms energy: -63.456543 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -12.365 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -11.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -153.124008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.124008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.124008 (E_RNA) where: Base-Base interactions energy: -90.672 where: short stacking energy: -52.546 Base-Backbone interact. energy: -0.114 local terms energy: -62.337863 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -11.580 flat angles C4'-P-C4' energy: -11.685 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -13.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -116.473534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.473534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.473534 (E_RNA) where: Base-Base interactions energy: -48.594 where: short stacking energy: -48.594 Base-Backbone interact. energy: 1.181 local terms energy: -69.060557 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -11.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -95.866145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.866145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.866145 (E_RNA) where: Base-Base interactions energy: -38.270 where: short stacking energy: -38.008 Base-Backbone interact. energy: -0.040 local terms energy: -57.556040 where: bonds (distance) C4'-P energy: -9.097 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -9.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -97.362718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.362718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.362718 (E_RNA) where: Base-Base interactions energy: -40.953 where: short stacking energy: -40.018 Base-Backbone interact. energy: -0.149 local terms energy: -56.260083 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -7.162 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -10.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -92.928240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.928240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.928240 (E_RNA) where: Base-Base interactions energy: -40.306 where: short stacking energy: -29.220 Base-Backbone interact. energy: -0.267 local terms energy: -52.355343 where: bonds (distance) C4'-P energy: -10.427 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -12.450 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -5.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -87.867823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.867823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.867823 (E_RNA) where: Base-Base interactions energy: -28.563 where: short stacking energy: -27.843 Base-Backbone interact. energy: -0.211 local terms energy: -59.093891 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -2.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -81.868528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.868528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.868528 (E_RNA) where: Base-Base interactions energy: -31.052 where: short stacking energy: -28.167 Base-Backbone interact. energy: -0.323 local terms energy: -50.493623 where: bonds (distance) C4'-P energy: -11.963 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -5.373 tors. eta vs tors. theta energy: -4.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -82.341779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.341779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.341779 (E_RNA) where: Base-Base interactions energy: -32.214 where: short stacking energy: -31.454 Base-Backbone interact. energy: -0.663 local terms energy: -49.464980 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -9.565 flat angles P-C4'-P energy: -6.475 tors. eta vs tors. theta energy: -7.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -191.736016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.736016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.736016 (E_RNA) where: Base-Base interactions energy: -120.153 where: short stacking energy: -64.911 Base-Backbone interact. energy: -0.003 local terms energy: -71.580284 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -19.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -184.239481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.239481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.239481 (E_RNA) where: Base-Base interactions energy: -107.893 where: short stacking energy: -66.305 Base-Backbone interact. energy: -0.069 local terms energy: -76.278340 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -16.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -153.389049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.389049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.389049 (E_RNA) where: Base-Base interactions energy: -84.797 where: short stacking energy: -52.107 Base-Backbone interact. energy: -0.394 local terms energy: -68.198231 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -12.320 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: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -93.661846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.661846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.661846 (E_RNA) where: Base-Base interactions energy: -37.723 where: short stacking energy: -34.605 Base-Backbone interact. energy: -0.229 local terms energy: -55.710325 where: bonds (distance) C4'-P energy: -12.726 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -10.590 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -4.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -116.567364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.567364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.567364 (E_RNA) where: Base-Base interactions energy: -58.407 where: short stacking energy: -38.311 Base-Backbone interact. energy: -0.186 local terms energy: -57.974631 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -98.706965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.706965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.706965 (E_RNA) where: Base-Base interactions energy: -54.586 where: short stacking energy: -33.241 Base-Backbone interact. energy: 0.754 local terms energy: -44.875281 where: bonds (distance) C4'-P energy: -10.840 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -11.509 flat angles P-C4'-P energy: -5.733 tors. eta vs tors. theta energy: -2.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -95.960645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.960645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.960645 (E_RNA) where: Base-Base interactions energy: -34.056 where: short stacking energy: -33.367 Base-Backbone interact. energy: -0.039 local terms energy: -61.866301 where: bonds (distance) C4'-P energy: -10.426 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -7.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -82.980184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.980184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.980184 (E_RNA) where: Base-Base interactions energy: -36.973 where: short stacking energy: -29.540 Base-Backbone interact. energy: 0.499 local terms energy: -46.506414 where: bonds (distance) C4'-P energy: -11.586 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -6.399 tors. eta vs tors. theta energy: 0.165 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: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -89.959378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.959378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.959378 (E_RNA) where: Base-Base interactions energy: -38.572 where: short stacking energy: -11.486 Base-Backbone interact. energy: 0.394 local terms energy: -51.782202 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -13.115 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -7.158 tors. eta vs tors. theta energy: 0.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -70.011653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.011653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.011653 (E_RNA) where: Base-Base interactions energy: -25.969 where: short stacking energy: -23.011 Base-Backbone interact. energy: -0.092 local terms energy: -43.951165 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -10.531 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: -1.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -205.070781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.070781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.070781 (E_RNA) where: Base-Base interactions energy: -126.852 where: short stacking energy: -70.534 Base-Backbone interact. energy: -0.003 local terms energy: -78.216226 where: bonds (distance) C4'-P energy: -10.995 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -21.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -188.364197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.364197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.364197 (E_RNA) where: Base-Base interactions energy: -113.018 where: short stacking energy: -61.641 Base-Backbone interact. energy: -0.636 local terms energy: -74.710428 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -16.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -125.601190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.601190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.601190 (E_RNA) where: Base-Base interactions energy: -56.916 where: short stacking energy: -56.916 Base-Backbone interact. energy: -0.058 local terms energy: -68.627246 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -11.910 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: -15.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -148.221484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.221484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.221484 (E_RNA) where: Base-Base interactions energy: -88.096 where: short stacking energy: -62.567 Base-Backbone interact. energy: -0.106 local terms energy: -60.019662 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -12.220 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -12.193 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: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -137.783049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.783049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.783049 (E_RNA) where: Base-Base interactions energy: -82.156 where: short stacking energy: -44.389 Base-Backbone interact. energy: -0.053 local terms energy: -55.574264 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -6.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -101.960612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.960612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.960612 (E_RNA) where: Base-Base interactions energy: -44.218 where: short stacking energy: -37.641 Base-Backbone interact. energy: 0.403 local terms energy: -58.145257 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -7.523 tors. eta vs tors. theta energy: -6.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -111.788968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.788968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.788968 (E_RNA) where: Base-Base interactions energy: -53.809 where: short stacking energy: -38.559 Base-Backbone interact. energy: -0.191 local terms energy: -57.789458 where: bonds (distance) C4'-P energy: -11.584 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -4.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -89.019650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.019650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.019650 (E_RNA) where: Base-Base interactions energy: -34.684 where: short stacking energy: -33.231 Base-Backbone interact. energy: -0.036 local terms energy: -54.299196 where: bonds (distance) C4'-P energy: -11.913 bonds (distance) P-C4' energy: -11.573 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -8.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -73.244745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.244745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.244745 (E_RNA) where: Base-Base interactions energy: -22.679 where: short stacking energy: -22.679 Base-Backbone interact. energy: 0.287 local terms energy: -50.852947 where: bonds (distance) C4'-P energy: -12.104 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -9.756 flat angles P-C4'-P energy: -6.420 tors. eta vs tors. theta energy: -6.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -89.934125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.934125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.934125 (E_RNA) where: Base-Base interactions energy: -39.103 where: short stacking energy: -31.693 Base-Backbone interact. energy: 0.361 local terms energy: -51.191331 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -4.655 tors. eta vs tors. theta energy: 0.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -209.464170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.464170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.464170 (E_RNA) where: Base-Base interactions energy: -127.040 where: short stacking energy: -71.115 Base-Backbone interact. energy: -0.002 local terms energy: -82.422413 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -11.708 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: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -190.656534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.656534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.656534 (E_RNA) where: Base-Base interactions energy: -116.724 where: short stacking energy: -65.214 Base-Backbone interact. energy: -0.014 local terms energy: -73.918516 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -15.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -119.151570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.151570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.151570 (E_RNA) where: Base-Base interactions energy: -55.365 where: short stacking energy: -51.422 Base-Backbone interact. energy: -0.257 local terms energy: -63.529444 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -11.856 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -9.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -186.125631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.125631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.125631 (E_RNA) where: Base-Base interactions energy: -121.333 where: short stacking energy: -48.772 Base-Backbone interact. energy: -0.256 local terms energy: -64.536494 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -12.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -128.410192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.410192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.410192 (E_RNA) where: Base-Base interactions energy: -67.505 where: short stacking energy: -33.236 Base-Backbone interact. energy: -0.291 local terms energy: -60.614756 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -6.981 tors. eta vs tors. theta energy: -4.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -98.969662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.969662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.969662 (E_RNA) where: Base-Base interactions energy: -35.120 where: short stacking energy: -33.644 Base-Backbone interact. energy: -0.022 local terms energy: -63.828053 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -7.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -105.978085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.978085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.978085 (E_RNA) where: Base-Base interactions energy: -54.107 where: short stacking energy: -47.737 Base-Backbone interact. energy: -0.009 local terms energy: -51.862792 where: bonds (distance) C4'-P energy: -12.211 bonds (distance) P-C4' energy: -10.624 flat angles C4'-P-C4' energy: -12.086 flat angles P-C4'-P energy: -4.247 tors. eta vs tors. theta energy: -12.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -88.301251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.301251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.301251 (E_RNA) where: Base-Base interactions energy: -42.518 where: short stacking energy: -41.950 Base-Backbone interact. energy: -0.008 local terms energy: -45.775194 where: bonds (distance) C4'-P energy: -9.335 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -10.376 flat angles P-C4'-P energy: -3.582 tors. eta vs tors. theta energy: -9.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -87.033800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.033800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.033800 (E_RNA) where: Base-Base interactions energy: -41.087 where: short stacking energy: -31.750 Base-Backbone interact. energy: 0.524 local terms energy: -46.470431 where: bonds (distance) C4'-P energy: -10.066 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -8.231 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: -4.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -82.653597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.653597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.653597 (E_RNA) where: Base-Base interactions energy: -35.479 where: short stacking energy: -30.007 Base-Backbone interact. energy: -0.275 local terms energy: -46.900360 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -13.267 flat angles C4'-P-C4' energy: -12.460 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: 0.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -190.616790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.616790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.616790 (E_RNA) where: Base-Base interactions energy: -127.141 where: short stacking energy: -66.129 Base-Backbone interact. energy: -0.053 local terms energy: -63.422254 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -12.991 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -13.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -185.035515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.035515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.035515 (E_RNA) where: Base-Base interactions energy: -111.852 where: short stacking energy: -61.125 Base-Backbone interact. energy: -0.034 local terms energy: -73.150238 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -12.126 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -19.855 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: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -184.860392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.860392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.860392 (E_RNA) where: Base-Base interactions energy: -111.309 where: short stacking energy: -62.414 Base-Backbone interact. energy: -0.864 local terms energy: -72.687496 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -14.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -105.190245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.190245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.190245 (E_RNA) where: Base-Base interactions energy: -51.677 where: short stacking energy: -27.602 Base-Backbone interact. energy: -0.360 local terms energy: -53.153851 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -11.096 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -1.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -104.217154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.217154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.217154 (E_RNA) where: Base-Base interactions energy: -39.837 where: short stacking energy: -39.837 Base-Backbone interact. energy: -0.000 local terms energy: -64.379902 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -10.552 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: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -102.595885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.595885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.595885 (E_RNA) where: Base-Base interactions energy: -44.345 where: short stacking energy: -44.345 Base-Backbone interact. energy: -0.084 local terms energy: -58.166905 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -7.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -88.932477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.932477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.932477 (E_RNA) where: Base-Base interactions energy: -33.225 where: short stacking energy: -31.296 Base-Backbone interact. energy: -0.228 local terms energy: -55.479441 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -12.221 flat angles C4'-P-C4' energy: -12.459 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -8.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -76.980196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.980196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.980196 (E_RNA) where: Base-Base interactions energy: -29.711 where: short stacking energy: -24.294 Base-Backbone interact. energy: -0.243 local terms energy: -47.026567 where: bonds (distance) C4'-P energy: -10.555 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -10.932 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -1.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -87.682849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.682849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.682849 (E_RNA) where: Base-Base interactions energy: -28.110 where: short stacking energy: -28.110 Base-Backbone interact. energy: -0.118 local terms energy: -59.454934 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -2.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -87.542569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.542569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.542569 (E_RNA) where: Base-Base interactions energy: -35.395 where: short stacking energy: -34.780 Base-Backbone interact. energy: -0.087 local terms energy: -52.060219 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -11.619 flat angles P-C4'-P energy: -3.489 tors. eta vs tors. theta energy: -3.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -195.133959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.133959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.133959 (E_RNA) where: Base-Base interactions energy: -119.130 where: short stacking energy: -63.282 Base-Backbone interact. energy: -0.157 local terms energy: -75.847053 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -13.138 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: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -201.501118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.501118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.501118 (E_RNA) where: Base-Base interactions energy: -131.046 where: short stacking energy: -59.316 Base-Backbone interact. energy: -0.237 local terms energy: -70.217755 where: bonds (distance) C4'-P energy: -10.078 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -15.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -185.607521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.607521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.607521 (E_RNA) where: Base-Base interactions energy: -111.163 where: short stacking energy: -57.831 Base-Backbone interact. energy: -0.843 local terms energy: -73.602433 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -12.994 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -15.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -133.252368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.252368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.252368 (E_RNA) where: Base-Base interactions energy: -73.013 where: short stacking energy: -48.415 Base-Backbone interact. energy: -0.132 local terms energy: -60.107215 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -11.237 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -10.184 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: 15 Temperature: 1.100000 Total energy: -96.496882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.496882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.496882 (E_RNA) where: Base-Base interactions energy: -42.033 where: short stacking energy: -24.864 Base-Backbone interact. energy: -0.124 local terms energy: -54.339730 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -10.294 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -1.923 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: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -105.839539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.839539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.839539 (E_RNA) where: Base-Base interactions energy: -57.937 where: short stacking energy: -35.504 Base-Backbone interact. energy: -0.401 local terms energy: -47.501454 where: bonds (distance) C4'-P energy: -9.576 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -11.153 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -0.952 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: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -103.232381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.232381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.232381 (E_RNA) where: Base-Base interactions energy: -41.938 where: short stacking energy: -41.938 Base-Backbone interact. energy: -0.131 local terms energy: -61.163617 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -6.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -86.672603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.672603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.672603 (E_RNA) where: Base-Base interactions energy: -30.994 where: short stacking energy: -30.994 Base-Backbone interact. energy: -0.154 local terms energy: -55.525284 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -2.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -88.231371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.231371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.231371 (E_RNA) where: Base-Base interactions energy: -39.654 where: short stacking energy: -29.914 Base-Backbone interact. energy: -0.087 local terms energy: -48.491061 where: bonds (distance) C4'-P energy: -4.945 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -12.629 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -5.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -81.271902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.271902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.271902 (E_RNA) where: Base-Base interactions energy: -23.995 where: short stacking energy: -23.995 Base-Backbone interact. energy: -0.131 local terms energy: -57.145711 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: 1.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -204.345120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.345120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.345120 (E_RNA) where: Base-Base interactions energy: -130.668 where: short stacking energy: -61.326 Base-Backbone interact. energy: -0.142 local terms energy: -73.535203 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -12.470 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -19.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -196.482132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.482132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.482132 (E_RNA) where: Base-Base interactions energy: -113.431 where: short stacking energy: -72.713 Base-Backbone interact. energy: -1.135 local terms energy: -81.915998 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -20.094 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: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -192.988795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.988795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.988795 (E_RNA) where: Base-Base interactions energy: -118.100 where: short stacking energy: -70.971 Base-Backbone interact. energy: -0.936 local terms energy: -73.952869 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -19.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -107.160494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.160494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.160494 (E_RNA) where: Base-Base interactions energy: -46.608 where: short stacking energy: -46.535 Base-Backbone interact. energy: -0.009 local terms energy: -60.542865 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -7.988 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: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -111.399513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.399513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.399513 (E_RNA) where: Base-Base interactions energy: -56.168 where: short stacking energy: -52.102 Base-Backbone interact. energy: -0.171 local terms energy: -55.060499 where: bonds (distance) C4'-P energy: -10.960 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -6.557 tors. eta vs tors. theta energy: -10.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -101.424425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.424425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.424425 (E_RNA) where: Base-Base interactions energy: -44.990 where: short stacking energy: -44.990 Base-Backbone interact. energy: -1.169 local terms energy: -55.265162 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -10.042 flat angles P-C4'-P energy: -6.883 tors. eta vs tors. theta energy: -8.030 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: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -87.202073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.202073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.202073 (E_RNA) where: Base-Base interactions energy: -35.956 where: short stacking energy: -29.539 Base-Backbone interact. energy: -0.019 local terms energy: -51.227127 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -12.638 flat angles C4'-P-C4' energy: -10.418 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -4.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -77.534594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.534594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.534594 (E_RNA) where: Base-Base interactions energy: -23.419 where: short stacking energy: -23.491 Base-Backbone interact. energy: -0.034 local terms energy: -54.081685 where: bonds (distance) C4'-P energy: -12.019 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -2.765 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: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -81.991158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.991158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.991158 (E_RNA) where: Base-Base interactions energy: -29.855 where: short stacking energy: -28.169 Base-Backbone interact. energy: -0.871 local terms energy: -51.265974 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -10.080 flat angles C4'-P-C4' energy: -12.607 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -6.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -74.198836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.198836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.198836 (E_RNA) where: Base-Base interactions energy: -30.444 where: short stacking energy: -30.444 Base-Backbone interact. energy: -0.097 local terms energy: -43.657771 where: bonds (distance) C4'-P energy: -10.833 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -3.892 flat angles P-C4'-P energy: -6.817 tors. eta vs tors. theta energy: -5.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -209.040564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.040564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.040564 (E_RNA) where: Base-Base interactions energy: -125.298 where: short stacking energy: -75.044 Base-Backbone interact. energy: 0.109 local terms energy: -83.851686 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -22.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -194.060106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.060106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.060106 (E_RNA) where: Base-Base interactions energy: -113.073 where: short stacking energy: -68.248 Base-Backbone interact. energy: -0.069 local terms energy: -80.918573 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -22.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -188.075421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.075421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.075421 (E_RNA) where: Base-Base interactions energy: -114.098 where: short stacking energy: -61.538 Base-Backbone interact. energy: -0.009 local terms energy: -73.967828 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -19.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -115.568533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.568533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.568533 (E_RNA) where: Base-Base interactions energy: -57.201 where: short stacking energy: -26.225 Base-Backbone interact. energy: 0.268 local terms energy: -58.635624 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -12.427 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -6.626 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: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -110.845687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.845687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.845687 (E_RNA) where: Base-Base interactions energy: -47.734 where: short stacking energy: -41.403 Base-Backbone interact. energy: -0.065 local terms energy: -63.046926 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -13.471 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -10.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -93.599094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.599094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.599094 (E_RNA) where: Base-Base interactions energy: -33.198 where: short stacking energy: -33.198 Base-Backbone interact. energy: -0.210 local terms energy: -60.191144 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -13.216 flat angles C4'-P-C4' energy: -12.160 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -10.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -88.243631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.243631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.243631 (E_RNA) where: Base-Base interactions energy: -37.063 where: short stacking energy: -33.352 Base-Backbone interact. energy: 0.179 local terms energy: -51.359603 where: bonds (distance) C4'-P energy: -8.588 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -12.104 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -5.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -85.656011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.656011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.656011 (E_RNA) where: Base-Base interactions energy: -34.966 where: short stacking energy: -35.202 Base-Backbone interact. energy: -0.776 local terms energy: -49.913775 where: bonds (distance) C4'-P energy: -9.251 bonds (distance) P-C4' energy: -8.641 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -8.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -79.985900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.985900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.985900 (E_RNA) where: Base-Base interactions energy: -28.772 where: short stacking energy: -28.972 Base-Backbone interact. energy: -0.176 local terms energy: -51.037863 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -10.753 flat angles C4'-P-C4' energy: -11.879 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -3.483 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: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -92.792985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.792985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.792985 (E_RNA) where: Base-Base interactions energy: -31.831 where: short stacking energy: -29.120 Base-Backbone interact. energy: -0.036 local terms energy: -60.925713 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -4.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -185.770227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.770227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.770227 (E_RNA) where: Base-Base interactions energy: -109.172 where: short stacking energy: -61.178 Base-Backbone interact. energy: -1.053 local terms energy: -75.544372 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -204.665278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.665278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.665278 (E_RNA) where: Base-Base interactions energy: -129.687 where: short stacking energy: -64.992 Base-Backbone interact. energy: -0.317 local terms energy: -74.661449 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -17.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -172.273362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.273362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.273362 (E_RNA) where: Base-Base interactions energy: -108.075 where: short stacking energy: -56.732 Base-Backbone interact. energy: -0.636 local terms energy: -63.562794 where: bonds (distance) C4'-P energy: -10.994 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -13.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -124.224654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.224654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.224654 (E_RNA) where: Base-Base interactions energy: -63.503 where: short stacking energy: -43.545 Base-Backbone interact. energy: -0.246 local terms energy: -60.475659 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -7.877 tors. eta vs tors. theta energy: -7.258 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: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -97.884895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.884895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.884895 (E_RNA) where: Base-Base interactions energy: -45.072 where: short stacking energy: -31.431 Base-Backbone interact. energy: -0.310 local terms energy: -52.502749 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -12.339 flat angles P-C4'-P energy: -6.171 tors. eta vs tors. theta energy: -2.110 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: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -94.423348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.423348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.423348 (E_RNA) where: Base-Base interactions energy: -45.065 where: short stacking energy: -37.537 Base-Backbone interact. energy: 0.601 local terms energy: -49.959914 where: bonds (distance) C4'-P energy: -12.485 bonds (distance) P-C4' energy: -13.366 flat angles C4'-P-C4' energy: -10.936 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -4.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -89.244878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.244878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.244878 (E_RNA) where: Base-Base interactions energy: -40.892 where: short stacking energy: -30.402 Base-Backbone interact. energy: -0.027 local terms energy: -48.326391 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -7.648 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -3.625 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: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -91.929530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.929530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.929530 (E_RNA) where: Base-Base interactions energy: -37.033 where: short stacking energy: -37.799 Base-Backbone interact. energy: -0.295 local terms energy: -54.601141 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -4.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -81.871604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.871604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.871604 (E_RNA) where: Base-Base interactions energy: -33.746 where: short stacking energy: -31.354 Base-Backbone interact. energy: -0.400 local terms energy: -47.726062 where: bonds (distance) C4'-P energy: -10.891 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -7.600 tors. eta vs tors. theta energy: -1.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -76.551569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.551569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.551569 (E_RNA) where: Base-Base interactions energy: -30.191 where: short stacking energy: -30.191 Base-Backbone interact. energy: -0.092 local terms energy: -46.268439 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -10.184 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: -0.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -195.733384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.733384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.733384 (E_RNA) where: Base-Base interactions energy: -122.699 where: short stacking energy: -62.707 Base-Backbone interact. energy: -0.053 local terms energy: -72.982256 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -16.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -189.365483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.365483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.365483 (E_RNA) where: Base-Base interactions energy: -109.850 where: short stacking energy: -61.447 Base-Backbone interact. energy: -0.006 local terms energy: -79.509683 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -20.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -174.510190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.510190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.510190 (E_RNA) where: Base-Base interactions energy: -108.059 where: short stacking energy: -51.667 Base-Backbone interact. energy: -0.307 local terms energy: -66.144332 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -13.424 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: -12.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -129.834994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.834994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.834994 (E_RNA) where: Base-Base interactions energy: -69.858 where: short stacking energy: -50.844 Base-Backbone interact. energy: -0.164 local terms energy: -59.812481 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -5.574 tors. eta vs tors. theta energy: -6.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -105.444725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.444725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.444725 (E_RNA) where: Base-Base interactions energy: -48.397 where: short stacking energy: -48.356 Base-Backbone interact. energy: -0.104 local terms energy: -56.943903 where: bonds (distance) C4'-P energy: -11.298 bonds (distance) P-C4' energy: -12.808 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -9.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -120.777059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.777059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.777059 (E_RNA) where: Base-Base interactions energy: -62.298 where: short stacking energy: -38.291 Base-Backbone interact. energy: -0.098 local terms energy: -58.381324 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -6.069 tors. eta vs tors. theta energy: -8.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -93.137972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.137972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.137972 (E_RNA) where: Base-Base interactions energy: -32.978 where: short stacking energy: -32.978 Base-Backbone interact. energy: 1.779 local terms energy: -61.939412 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -4.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -96.485693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.485693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.485693 (E_RNA) where: Base-Base interactions energy: -46.939 where: short stacking energy: -46.939 Base-Backbone interact. energy: -0.032 local terms energy: -49.514667 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -13.004 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -3.701 tors. eta vs tors. theta energy: -4.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -81.948907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.948907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.948907 (E_RNA) where: Base-Base interactions energy: -34.719 where: short stacking energy: -30.139 Base-Backbone interact. energy: 0.370 local terms energy: -47.599693 where: bonds (distance) C4'-P energy: -10.665 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -9.047 flat angles P-C4'-P energy: -4.293 tors. eta vs tors. theta energy: -8.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -76.650024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.650024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.650024 (E_RNA) where: Base-Base interactions energy: -29.549 where: short stacking energy: -29.409 Base-Backbone interact. energy: -0.008 local terms energy: -47.092666 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -12.422 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -4.193 tors. eta vs tors. theta energy: -2.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -194.802494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.802494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.802494 (E_RNA) where: Base-Base interactions energy: -119.928 where: short stacking energy: -65.038 Base-Backbone interact. energy: -0.012 local terms energy: -74.861612 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -15.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -195.738495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.738495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.738495 (E_RNA) where: Base-Base interactions energy: -117.488 where: short stacking energy: -68.124 Base-Backbone interact. energy: -0.069 local terms energy: -78.181893 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -13.044 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -19.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -174.247003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.247003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.247003 (E_RNA) where: Base-Base interactions energy: -108.749 where: short stacking energy: -57.982 Base-Backbone interact. energy: 0.165 local terms energy: -65.662725 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -14.087 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -11.421 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: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -126.797889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.797889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.797889 (E_RNA) where: Base-Base interactions energy: -65.265 where: short stacking energy: -52.790 Base-Backbone interact. energy: -0.111 local terms energy: -61.421630 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -8.289 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -12.145 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: 20 Temperature: 1.100000 Total energy: -150.411532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.411532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.411532 (E_RNA) where: Base-Base interactions energy: -86.977 where: short stacking energy: -55.488 Base-Backbone interact. energy: -0.021 local terms energy: -63.413480 where: bonds (distance) C4'-P energy: -10.985 bonds (distance) P-C4' energy: -13.552 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -13.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -104.620891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.620891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.620891 (E_RNA) where: Base-Base interactions energy: -47.081 where: short stacking energy: -42.487 Base-Backbone interact. energy: -0.006 local terms energy: -57.533751 where: bonds (distance) C4'-P energy: -9.255 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -7.460 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: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -95.717377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.717377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.717377 (E_RNA) where: Base-Base interactions energy: -38.135 where: short stacking energy: -37.551 Base-Backbone interact. energy: 0.457 local terms energy: -58.039020 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -13.530 flat angles C4'-P-C4' energy: -13.225 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -6.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -89.090396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.090396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.090396 (E_RNA) where: Base-Base interactions energy: -31.222 where: short stacking energy: -27.616 Base-Backbone interact. energy: 1.192 local terms energy: -59.060739 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -6.685 tors. eta vs tors. theta energy: -2.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -75.103736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.103736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.103736 (E_RNA) where: Base-Base interactions energy: -28.362 where: short stacking energy: -27.698 Base-Backbone interact. energy: -0.093 local terms energy: -46.648753 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -9.059 flat angles P-C4'-P energy: -2.738 tors. eta vs tors. theta energy: -0.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -70.391520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.391520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.391520 (E_RNA) where: Base-Base interactions energy: -28.417 where: short stacking energy: -26.798 Base-Backbone interact. energy: 0.314 local terms energy: -42.289110 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -12.734 flat angles C4'-P-C4' energy: -12.012 flat angles P-C4'-P energy: -5.001 tors. eta vs tors. theta energy: 0.665 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: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -191.352955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.352955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.352955 (E_RNA) where: Base-Base interactions energy: -114.328 where: short stacking energy: -69.604 Base-Backbone interact. energy: -0.013 local terms energy: -77.012367 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -18.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -200.039401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.039401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.039401 (E_RNA) where: Base-Base interactions energy: -121.190 where: short stacking energy: -68.004 Base-Backbone interact. energy: -0.533 local terms energy: -78.316261 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -14.369 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -21.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -176.917126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.917126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.917126 (E_RNA) where: Base-Base interactions energy: -100.281 where: short stacking energy: -62.970 Base-Backbone interact. energy: -2.597 local terms energy: -74.039491 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -13.226 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -16.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -152.589404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.589404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.589404 (E_RNA) where: Base-Base interactions energy: -91.647 where: short stacking energy: -52.130 Base-Backbone interact. energy: -0.760 local terms energy: -60.182329 where: bonds (distance) C4'-P energy: -8.605 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -13.857 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -9.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -139.426853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.426853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.426853 (E_RNA) where: Base-Base interactions energy: -76.695 where: short stacking energy: -48.550 Base-Backbone interact. energy: -0.075 local terms energy: -62.656939 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -9.849 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -13.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -92.577139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.577139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.577139 (E_RNA) where: Base-Base interactions energy: -39.744 where: short stacking energy: -35.706 Base-Backbone interact. energy: 1.079 local terms energy: -53.911546 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -11.083 flat angles P-C4'-P energy: -4.342 tors. eta vs tors. theta energy: -8.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -104.278364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.278364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.278364 (E_RNA) where: Base-Base interactions energy: -50.219 where: short stacking energy: -22.835 Base-Backbone interact. energy: -0.573 local terms energy: -53.486848 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -12.980 flat angles C4'-P-C4' energy: -12.554 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -3.292 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: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -112.819664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.819664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.819664 (E_RNA) where: Base-Base interactions energy: -45.180 where: short stacking energy: -45.180 Base-Backbone interact. energy: -0.004 local terms energy: -67.636310 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -10.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -106.049046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.049046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.049046 (E_RNA) where: Base-Base interactions energy: -47.345 where: short stacking energy: -44.132 Base-Backbone interact. energy: -0.341 local terms energy: -58.363643 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -5.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -79.939066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.939066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.939066 (E_RNA) where: Base-Base interactions energy: -30.887 where: short stacking energy: -28.926 Base-Backbone interact. energy: -0.246 local terms energy: -48.806226 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -6.365 tors. eta vs tors. theta energy: 0.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -202.377835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.377835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.377835 (E_RNA) where: Base-Base interactions energy: -123.820 where: short stacking energy: -66.851 Base-Backbone interact. energy: -0.233 local terms energy: -78.324689 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -18.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -209.319587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.319587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.319587 (E_RNA) where: Base-Base interactions energy: -140.363 where: short stacking energy: -68.189 Base-Backbone interact. energy: -0.011 local terms energy: -68.945690 where: bonds (distance) C4'-P energy: -9.876 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -17.934 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: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -172.270689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.270689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.270689 (E_RNA) where: Base-Base interactions energy: -106.089 where: short stacking energy: -55.548 Base-Backbone interact. energy: -0.042 local terms energy: -66.139367 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -12.836 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -14.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -152.598121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.598121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.598121 (E_RNA) where: Base-Base interactions energy: -86.414 where: short stacking energy: -48.500 Base-Backbone interact. energy: -0.006 local terms energy: -66.178467 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -12.356 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -12.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -109.396017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.396017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.396017 (E_RNA) where: Base-Base interactions energy: -39.818 where: short stacking energy: -39.818 Base-Backbone interact. energy: -0.088 local terms energy: -69.490097 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -10.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -103.662262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.662262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.662262 (E_RNA) where: Base-Base interactions energy: -42.074 where: short stacking energy: -39.877 Base-Backbone interact. energy: -0.020 local terms energy: -61.567898 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -7.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -92.453739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.453739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.453739 (E_RNA) where: Base-Base interactions energy: -40.754 where: short stacking energy: -33.177 Base-Backbone interact. energy: 0.352 local terms energy: -52.051284 where: bonds (distance) C4'-P energy: -12.037 bonds (distance) P-C4' energy: -13.548 flat angles C4'-P-C4' energy: -12.826 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -4.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -93.017323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.017323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.017323 (E_RNA) where: Base-Base interactions energy: -38.240 where: short stacking energy: -38.240 Base-Backbone interact. energy: -0.112 local terms energy: -54.664714 where: bonds (distance) C4'-P energy: -11.739 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -12.214 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -8.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -82.568237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.568237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.568237 (E_RNA) where: Base-Base interactions energy: -28.437 where: short stacking energy: -19.875 Base-Backbone interact. energy: 0.306 local terms energy: -54.437303 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -3.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -79.103175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.103175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.103175 (E_RNA) where: Base-Base interactions energy: -28.344 where: short stacking energy: -28.344 Base-Backbone interact. energy: -0.703 local terms energy: -50.056226 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -12.371 flat angles C4'-P-C4' energy: -10.276 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -4.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -195.618490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.618490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.618490 (E_RNA) where: Base-Base interactions energy: -125.406 where: short stacking energy: -73.565 Base-Backbone interact. energy: -0.667 local terms energy: -69.545926 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -11.993 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -20.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -208.039238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.039238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.039238 (E_RNA) where: Base-Base interactions energy: -130.380 where: short stacking energy: -62.105 Base-Backbone interact. energy: -0.046 local terms energy: -77.612898 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -17.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -162.014137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.014137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.014137 (E_RNA) where: Base-Base interactions energy: -86.939 where: short stacking energy: -50.601 Base-Backbone interact. energy: -0.122 local terms energy: -74.953178 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -16.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -165.365923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.365923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.365923 (E_RNA) where: Base-Base interactions energy: -99.317 where: short stacking energy: -55.470 Base-Backbone interact. energy: -1.172 local terms energy: -64.877081 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -13.506 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: 23 Temperature: 1.100000 Total energy: -127.950033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.950033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.950033 (E_RNA) where: Base-Base interactions energy: -69.765 where: short stacking energy: -55.232 Base-Backbone interact. energy: -1.071 local terms energy: -57.113898 where: bonds (distance) C4'-P energy: -10.377 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -12.979 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -11.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -103.092990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.092990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.092990 (E_RNA) where: Base-Base interactions energy: -39.271 where: short stacking energy: -39.271 Base-Backbone interact. energy: -0.083 local terms energy: -63.738962 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -11.116 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: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -94.252287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.252287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.252287 (E_RNA) where: Base-Base interactions energy: -33.970 where: short stacking energy: -32.941 Base-Backbone interact. energy: -0.265 local terms energy: -60.017490 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -6.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -82.170313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.170313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.170313 (E_RNA) where: Base-Base interactions energy: -29.066 where: short stacking energy: -26.029 Base-Backbone interact. energy: -0.656 local terms energy: -52.448127 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -5.653 tors. eta vs tors. theta energy: 2.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -75.554587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.554587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.554587 (E_RNA) where: Base-Base interactions energy: -25.156 where: short stacking energy: -25.156 Base-Backbone interact. energy: -0.217 local terms energy: -50.181755 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -12.100 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -5.064 tors. eta vs tors. theta energy: -3.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -78.251347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.251347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.251347 (E_RNA) where: Base-Base interactions energy: -26.215 where: short stacking energy: -17.132 Base-Backbone interact. energy: -1.813 local terms energy: -50.223553 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -12.854 flat angles C4'-P-C4' energy: -11.613 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -0.975 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: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -213.777652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.777652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.777652 (E_RNA) where: Base-Base interactions energy: -131.154 where: short stacking energy: -68.326 Base-Backbone interact. energy: -0.052 local terms energy: -82.571510 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -21.284 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: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -188.062369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.062369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.062369 (E_RNA) where: Base-Base interactions energy: -115.049 where: short stacking energy: -62.386 Base-Backbone interact. energy: 0.639 local terms energy: -73.652423 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -18.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -170.870642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.870642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.870642 (E_RNA) where: Base-Base interactions energy: -98.595 where: short stacking energy: -54.045 Base-Backbone interact. energy: 0.611 local terms energy: -72.886960 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -16.482 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: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -161.885814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.885814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.885814 (E_RNA) where: Base-Base interactions energy: -93.949 where: short stacking energy: -55.554 Base-Backbone interact. energy: -0.123 local terms energy: -67.814404 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -12.324 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -11.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -108.370150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.370150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.370150 (E_RNA) where: Base-Base interactions energy: -45.875 where: short stacking energy: -42.281 Base-Backbone interact. energy: 0.339 local terms energy: -62.833758 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -12.586 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -9.038 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: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -104.706638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.706638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.706638 (E_RNA) where: Base-Base interactions energy: -57.953 where: short stacking energy: -38.017 Base-Backbone interact. energy: -0.265 local terms energy: -46.488875 where: bonds (distance) C4'-P energy: -10.357 bonds (distance) P-C4' energy: -11.334 flat angles C4'-P-C4' energy: -13.372 flat angles P-C4'-P energy: -9.618 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: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -127.937305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.937305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.937305 (E_RNA) where: Base-Base interactions energy: -73.024 where: short stacking energy: -29.215 Base-Backbone interact. energy: -0.469 local terms energy: -54.444461 where: bonds (distance) C4'-P energy: -6.703 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -5.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -101.925756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.925756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.925756 (E_RNA) where: Base-Base interactions energy: -51.707 where: short stacking energy: -31.793 Base-Backbone interact. energy: -0.222 local terms energy: -49.997438 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -9.007 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -1.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -99.955168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.955168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.955168 (E_RNA) where: Base-Base interactions energy: -41.137 where: short stacking energy: -40.329 Base-Backbone interact. energy: -0.124 local terms energy: -58.694088 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: -6.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -78.899262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.899262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.899262 (E_RNA) where: Base-Base interactions energy: -23.266 where: short stacking energy: -23.017 Base-Backbone interact. energy: -0.177 local terms energy: -55.455802 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -11.740 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -3.883 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: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -211.221357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.221357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.221357 (E_RNA) where: Base-Base interactions energy: -136.261 where: short stacking energy: -72.967 Base-Backbone interact. energy: -0.224 local terms energy: -74.736231 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -19.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -191.253590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.253590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.253590 (E_RNA) where: Base-Base interactions energy: -114.608 where: short stacking energy: -60.685 Base-Backbone interact. energy: -0.001 local terms energy: -76.644276 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -16.952 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: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -180.066674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.066674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.066674 (E_RNA) where: Base-Base interactions energy: -110.623 where: short stacking energy: -56.124 Base-Backbone interact. energy: -0.033 local terms energy: -69.410350 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -5.281 tors. eta vs tors. theta energy: -18.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -160.927506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.927506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.927506 (E_RNA) where: Base-Base interactions energy: -97.474 where: short stacking energy: -56.473 Base-Backbone interact. energy: -0.037 local terms energy: -63.415979 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -4.637 tors. eta vs tors. theta energy: -11.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -111.051921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.051921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.051921 (E_RNA) where: Base-Base interactions energy: -53.634 where: short stacking energy: -42.856 Base-Backbone interact. energy: 0.825 local terms energy: -58.243561 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -7.763 tors. eta vs tors. theta energy: -2.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -150.101924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.101924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.101924 (E_RNA) where: Base-Base interactions energy: -86.640 where: short stacking energy: -42.443 Base-Backbone interact. energy: -0.038 local terms energy: -63.423123 where: bonds (distance) C4'-P energy: -11.985 bonds (distance) P-C4' energy: -12.345 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -11.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -106.719299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.719299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.719299 (E_RNA) where: Base-Base interactions energy: -43.168 where: short stacking energy: -41.932 Base-Backbone interact. energy: -0.602 local terms energy: -62.949750 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -9.917 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -13.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -98.671540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.671540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.671540 (E_RNA) where: Base-Base interactions energy: -38.108 where: short stacking energy: -36.470 Base-Backbone interact. energy: -0.192 local terms energy: -60.371899 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -11.716 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -7.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -96.637262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.637262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.637262 (E_RNA) where: Base-Base interactions energy: -41.855 where: short stacking energy: -35.041 Base-Backbone interact. energy: -0.255 local terms energy: -54.526372 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -6.091 tors. eta vs tors. theta energy: -2.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -89.193466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.193466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.193466 (E_RNA) where: Base-Base interactions energy: -34.841 where: short stacking energy: -34.841 Base-Backbone interact. energy: -0.078 local terms energy: -54.274753 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -12.506 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -2.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -208.808805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.808805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.808805 (E_RNA) where: Base-Base interactions energy: -135.851 where: short stacking energy: -65.024 Base-Backbone interact. energy: -0.057 local terms energy: -72.900845 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -18.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -179.137358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.137358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.137358 (E_RNA) where: Base-Base interactions energy: -110.318 where: short stacking energy: -54.525 Base-Backbone interact. energy: -0.735 local terms energy: -68.084348 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -11.302 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -17.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -173.758899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.758899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.758899 (E_RNA) where: Base-Base interactions energy: -105.978 where: short stacking energy: -61.700 Base-Backbone interact. energy: -0.745 local terms energy: -67.036376 where: bonds (distance) C4'-P energy: -6.418 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -14.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -165.264183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.264183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.264183 (E_RNA) where: Base-Base interactions energy: -101.511 where: short stacking energy: -56.343 Base-Backbone interact. energy: -0.100 local terms energy: -63.654040 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -15.247 flat angles P-C4'-P energy: -6.342 tors. eta vs tors. theta energy: -13.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -173.902291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.902291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.902291 (E_RNA) where: Base-Base interactions energy: -109.380 where: short stacking energy: -55.059 Base-Backbone interact. energy: -0.035 local terms energy: -64.487574 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -14.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -102.753509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.753509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.753509 (E_RNA) where: Base-Base interactions energy: -43.571 where: short stacking energy: -43.571 Base-Backbone interact. energy: -0.378 local terms energy: -58.805378 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -10.455 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -11.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -109.336946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.336946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.336946 (E_RNA) where: Base-Base interactions energy: -58.514 where: short stacking energy: -33.351 Base-Backbone interact. energy: -0.089 local terms energy: -50.734049 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -11.681 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -3.675 tors. eta vs tors. theta energy: -8.808 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: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -101.097154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.097154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.097154 (E_RNA) where: Base-Base interactions energy: -54.051 where: short stacking energy: -24.729 Base-Backbone interact. energy: -1.491 local terms energy: -45.554937 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -6.364 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -4.991 tors. eta vs tors. theta energy: -2.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -75.406291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.406291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.406291 (E_RNA) where: Base-Base interactions energy: -25.850 where: short stacking energy: -25.247 Base-Backbone interact. energy: -0.234 local terms energy: -49.322441 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -12.417 flat angles P-C4'-P energy: -5.709 tors. eta vs tors. theta energy: 2.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -79.284399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.284399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.284399 (E_RNA) where: Base-Base interactions energy: -32.939 where: short stacking energy: -24.331 Base-Backbone interact. energy: -0.267 local terms energy: -46.078247 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -7.230 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -2.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -212.952203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.952203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.952203 (E_RNA) where: Base-Base interactions energy: -140.010 where: short stacking energy: -68.945 Base-Backbone interact. energy: -0.030 local terms energy: -72.912422 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -17.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -174.644368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.644368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.644368 (E_RNA) where: Base-Base interactions energy: -104.012 where: short stacking energy: -50.855 Base-Backbone interact. energy: -0.964 local terms energy: -69.668668 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -11.121 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: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -176.938491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.938491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.938491 (E_RNA) where: Base-Base interactions energy: -106.664 where: short stacking energy: -55.609 Base-Backbone interact. energy: -0.044 local terms energy: -70.230198 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -11.225 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -16.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -152.407193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.407193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.407193 (E_RNA) where: Base-Base interactions energy: -89.311 where: short stacking energy: -46.234 Base-Backbone interact. energy: -0.886 local terms energy: -62.210639 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -12.582 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -13.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -179.345258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.345258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.345258 (E_RNA) where: Base-Base interactions energy: -112.304 where: short stacking energy: -57.404 Base-Backbone interact. energy: -0.629 local terms energy: -66.412059 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -11.514 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -19.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -94.800370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.800370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.800370 (E_RNA) where: Base-Base interactions energy: -38.667 where: short stacking energy: -34.681 Base-Backbone interact. energy: -0.173 local terms energy: -55.960952 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -10.944 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -4.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -92.968881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.968881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.968881 (E_RNA) where: Base-Base interactions energy: -51.533 where: short stacking energy: -31.734 Base-Backbone interact. energy: -0.347 local terms energy: -41.089185 where: bonds (distance) C4'-P energy: -11.740 bonds (distance) P-C4' energy: -6.877 flat angles C4'-P-C4' energy: -12.254 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -1.864 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: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -85.947992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.947992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.947992 (E_RNA) where: Base-Base interactions energy: -39.810 where: short stacking energy: -29.425 Base-Backbone interact. energy: -0.041 local terms energy: -46.096603 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -11.400 flat angles P-C4'-P energy: -6.511 tors. eta vs tors. theta energy: -1.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -91.649987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.649987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.649987 (E_RNA) where: Base-Base interactions energy: -50.498 where: short stacking energy: -21.392 Base-Backbone interact. energy: -0.465 local terms energy: -40.687195 where: bonds (distance) C4'-P energy: -11.502 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -10.582 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: 5.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -79.889762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.889762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.889762 (E_RNA) where: Base-Base interactions energy: -34.871 where: short stacking energy: -34.124 Base-Backbone interact. energy: 0.406 local terms energy: -45.424974 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -6.967 flat angles P-C4'-P energy: -7.381 tors. eta vs tors. theta energy: -3.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -205.763016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.763016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.763016 (E_RNA) where: Base-Base interactions energy: -139.320 where: short stacking energy: -61.380 Base-Backbone interact. energy: -0.144 local terms energy: -66.299081 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -13.692 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -15.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -199.346612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.346612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.346612 (E_RNA) where: Base-Base interactions energy: -134.346 where: short stacking energy: -59.351 Base-Backbone interact. energy: -0.168 local terms energy: -64.831804 where: bonds (distance) C4'-P energy: -11.036 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -14.554 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: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -165.396509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.396509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.396509 (E_RNA) where: Base-Base interactions energy: -106.929 where: short stacking energy: -51.955 Base-Backbone interact. energy: -0.042 local terms energy: -58.425295 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -10.286 flat angles C4'-P-C4' energy: -12.404 flat angles P-C4'-P energy: -6.143 tors. eta vs tors. theta energy: -14.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -154.192179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.192179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.192179 (E_RNA) where: Base-Base interactions energy: -91.886 where: short stacking energy: -47.384 Base-Backbone interact. energy: -0.210 local terms energy: -62.095891 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -10.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -171.417144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.417144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.417144 (E_RNA) where: Base-Base interactions energy: -106.717 where: short stacking energy: -51.553 Base-Backbone interact. energy: -0.395 local terms energy: -64.304895 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -12.146 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: -15.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -102.836785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.836785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.836785 (E_RNA) where: Base-Base interactions energy: -44.453 where: short stacking energy: -33.917 Base-Backbone interact. energy: -0.120 local terms energy: -58.264653 where: bonds (distance) C4'-P energy: -14.054 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -7.647 tors. eta vs tors. theta energy: -7.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -95.311941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.311941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.311941 (E_RNA) where: Base-Base interactions energy: -46.860 where: short stacking energy: -41.680 Base-Backbone interact. energy: -0.378 local terms energy: -48.074304 where: bonds (distance) C4'-P energy: -9.541 bonds (distance) P-C4' energy: -9.399 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -2.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -88.997981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.997981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.997981 (E_RNA) where: Base-Base interactions energy: -34.679 where: short stacking energy: -29.672 Base-Backbone interact. energy: -0.168 local terms energy: -54.151203 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -12.733 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -1.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -79.681155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.681155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.681155 (E_RNA) where: Base-Base interactions energy: -23.292 where: short stacking energy: -23.379 Base-Backbone interact. energy: -1.021 local terms energy: -55.367801 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -11.681 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -2.469 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: 28 Temperature: 1.350000 Total energy: -77.648588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.648588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.648588 (E_RNA) where: Base-Base interactions energy: -26.413 where: short stacking energy: -19.130 Base-Backbone interact. energy: -0.009 local terms energy: -51.226668 where: bonds (distance) C4'-P energy: -11.695 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: 0.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -209.894097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.894097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.894097 (E_RNA) where: Base-Base interactions energy: -133.178 where: short stacking energy: -65.791 Base-Backbone interact. energy: -0.124 local terms energy: -76.591629 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -18.074 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: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -200.737148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.737148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.737148 (E_RNA) where: Base-Base interactions energy: -126.457 where: short stacking energy: -56.954 Base-Backbone interact. energy: -0.136 local terms energy: -74.144522 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -15.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -186.634908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.634908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.634908 (E_RNA) where: Base-Base interactions energy: -114.577 where: short stacking energy: -58.157 Base-Backbone interact. energy: -0.016 local terms energy: -72.041595 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -14.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -148.671466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.671466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.671466 (E_RNA) where: Base-Base interactions energy: -91.019 where: short stacking energy: -49.798 Base-Backbone interact. energy: -0.084 local terms energy: -57.568317 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -11.186 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -11.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -173.847100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.847100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.847100 (E_RNA) where: Base-Base interactions energy: -104.839 where: short stacking energy: -49.722 Base-Backbone interact. energy: -0.825 local terms energy: -68.183317 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -15.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -127.391846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.391846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.391846 (E_RNA) where: Base-Base interactions energy: -66.002 where: short stacking energy: -37.591 Base-Backbone interact. energy: -0.024 local terms energy: -61.365365 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -10.761 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -7.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -91.258590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.258590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.258590 (E_RNA) where: Base-Base interactions energy: -36.654 where: short stacking energy: -19.204 Base-Backbone interact. energy: -0.251 local terms energy: -54.353449 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -14.080 flat angles P-C4'-P energy: -9.573 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: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -83.089621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.089621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.089621 (E_RNA) where: Base-Base interactions energy: -36.163 where: short stacking energy: -21.324 Base-Backbone interact. energy: -0.076 local terms energy: -46.851168 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -13.441 flat angles C4'-P-C4' energy: -12.539 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: 2.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -83.556898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.556898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.556898 (E_RNA) where: Base-Base interactions energy: -32.786 where: short stacking energy: -27.982 Base-Backbone interact. energy: -0.863 local terms energy: -49.907948 where: bonds (distance) C4'-P energy: -8.712 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -9.789 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -5.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -74.862777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.862777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.862777 (E_RNA) where: Base-Base interactions energy: -27.819 where: short stacking energy: -24.937 Base-Backbone interact. energy: 0.585 local terms energy: -47.628903 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -11.714 flat angles C4'-P-C4' energy: -11.138 flat angles P-C4'-P energy: -10.971 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: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -217.107089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.107089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.107089 (E_RNA) where: Base-Base interactions energy: -140.742 where: short stacking energy: -65.516 Base-Backbone interact. energy: -0.143 local terms energy: -76.222645 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -17.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -198.731117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.731117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.731117 (E_RNA) where: Base-Base interactions energy: -124.053 where: short stacking energy: -59.484 Base-Backbone interact. energy: -2.310 local terms energy: -72.368205 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -17.930 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: 30 Temperature: 1.000000 Total energy: -161.830178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.830178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.830178 (E_RNA) where: Base-Base interactions energy: -98.844 where: short stacking energy: -50.706 Base-Backbone interact. energy: -0.394 local terms energy: -62.592852 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -12.030 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -14.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -170.324965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.324965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.324965 (E_RNA) where: Base-Base interactions energy: -98.030 where: short stacking energy: -54.836 Base-Backbone interact. energy: -0.013 local terms energy: -72.282641 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -14.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -158.246111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.246111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.246111 (E_RNA) where: Base-Base interactions energy: -92.594 where: short stacking energy: -53.120 Base-Backbone interact. energy: -0.027 local terms energy: -65.625028 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -12.989 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -10.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -116.632061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.632061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.632061 (E_RNA) where: Base-Base interactions energy: -62.610 where: short stacking energy: -53.818 Base-Backbone interact. energy: 0.066 local terms energy: -54.088415 where: bonds (distance) C4'-P energy: -8.137 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -5.873 tors. eta vs tors. theta energy: -11.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -88.374330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.374330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.374330 (E_RNA) where: Base-Base interactions energy: -37.536 where: short stacking energy: -34.835 Base-Backbone interact. energy: -0.115 local terms energy: -50.723778 where: bonds (distance) C4'-P energy: -12.327 bonds (distance) P-C4' energy: -12.585 flat angles C4'-P-C4' energy: -12.091 flat angles P-C4'-P energy: -6.447 tors. eta vs tors. theta energy: -7.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -94.042936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.042936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.042936 (E_RNA) where: Base-Base interactions energy: -39.436 where: short stacking energy: -29.942 Base-Backbone interact. energy: -0.066 local terms energy: -54.540522 where: bonds (distance) C4'-P energy: -10.484 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -10.594 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -5.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -105.266983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.266983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.266983 (E_RNA) where: Base-Base interactions energy: -49.684 where: short stacking energy: -46.120 Base-Backbone interact. energy: -0.032 local terms energy: -55.551081 where: bonds (distance) C4'-P energy: -12.222 bonds (distance) P-C4' energy: -11.620 flat angles C4'-P-C4' energy: -8.020 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -9.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -75.966937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.966937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.966937 (E_RNA) where: Base-Base interactions energy: -22.881 where: short stacking energy: -22.057 Base-Backbone interact. energy: 1.103 local terms energy: -54.189154 where: bonds (distance) C4'-P energy: -8.848 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -13.660 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -2.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -211.987011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.987011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.987011 (E_RNA) where: Base-Base interactions energy: -133.391 where: short stacking energy: -64.019 Base-Backbone interact. energy: -0.153 local terms energy: -78.442380 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -16.842 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: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -189.296764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.296764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.296764 (E_RNA) where: Base-Base interactions energy: -112.650 where: short stacking energy: -63.919 Base-Backbone interact. energy: -0.001 local terms energy: -76.645035 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -20.377 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: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -203.546809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.546809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.546809 (E_RNA) where: Base-Base interactions energy: -127.757 where: short stacking energy: -63.911 Base-Backbone interact. energy: -0.052 local terms energy: -75.738317 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -17.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -158.067062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.067062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.067062 (E_RNA) where: Base-Base interactions energy: -91.373 where: short stacking energy: -56.616 Base-Backbone interact. energy: 1.123 local terms energy: -67.816618 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -15.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -161.295701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.295701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.295701 (E_RNA) where: Base-Base interactions energy: -96.391 where: short stacking energy: -61.752 Base-Backbone interact. energy: -0.000 local terms energy: -64.904744 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -9.620 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: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -122.159264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.159264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.159264 (E_RNA) where: Base-Base interactions energy: -64.809 where: short stacking energy: -43.359 Base-Backbone interact. energy: -0.114 local terms energy: -57.236379 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -10.249 flat angles P-C4'-P energy: -6.255 tors. eta vs tors. theta energy: -7.581 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: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -84.893754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.893754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.893754 (E_RNA) where: Base-Base interactions energy: -34.550 where: short stacking energy: -34.550 Base-Backbone interact. energy: -0.282 local terms energy: -50.062564 where: bonds (distance) C4'-P energy: -10.761 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -8.746 flat angles P-C4'-P energy: -7.886 tors. eta vs tors. theta energy: -7.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -85.968643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.968643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.968643 (E_RNA) where: Base-Base interactions energy: -36.895 where: short stacking energy: -36.895 Base-Backbone interact. energy: -0.048 local terms energy: -49.025322 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -8.354 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -5.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -94.714579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.714579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.714579 (E_RNA) where: Base-Base interactions energy: -46.482 where: short stacking energy: -26.375 Base-Backbone interact. energy: -0.684 local terms energy: -47.548522 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -12.181 flat angles C4'-P-C4' energy: -12.381 flat angles P-C4'-P energy: -6.075 tors. eta vs tors. theta energy: -2.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -89.032673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.032673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.032673 (E_RNA) where: Base-Base interactions energy: -33.556 where: short stacking energy: -33.556 Base-Backbone interact. energy: 1.209 local terms energy: -56.684932 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -8.846 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -9.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -197.634209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.634209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.634209 (E_RNA) where: Base-Base interactions energy: -127.965 where: short stacking energy: -58.407 Base-Backbone interact. energy: -0.567 local terms energy: -69.101804 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -12.141 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -15.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -205.094489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.094489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.094489 (E_RNA) where: Base-Base interactions energy: -134.486 where: short stacking energy: -62.947 Base-Backbone interact. energy: -0.218 local terms energy: -70.390658 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -14.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -212.239265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.239265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.239265 (E_RNA) where: Base-Base interactions energy: -133.592 where: short stacking energy: -66.527 Base-Backbone interact. energy: -0.674 local terms energy: -77.973527 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -6.383 tors. eta vs tors. theta energy: -21.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -158.748841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.748841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.748841 (E_RNA) where: Base-Base interactions energy: -94.874 where: short stacking energy: -49.367 Base-Backbone interact. energy: -0.290 local terms energy: -63.584858 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -7.583 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: 32 Temperature: 1.100000 Total energy: -174.157246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.157246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.157246 (E_RNA) where: Base-Base interactions energy: -120.375 where: short stacking energy: -53.375 Base-Backbone interact. energy: -0.235 local terms energy: -53.547353 where: bonds (distance) C4'-P energy: -8.704 bonds (distance) P-C4' energy: -12.425 flat angles C4'-P-C4' energy: -9.066 flat angles P-C4'-P energy: -5.378 tors. eta vs tors. theta energy: -17.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -119.830695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.830695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.830695 (E_RNA) where: Base-Base interactions energy: -68.707 where: short stacking energy: -35.886 Base-Backbone interact. energy: -0.237 local terms energy: -50.886574 where: bonds (distance) C4'-P energy: -11.254 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -8.782 flat angles P-C4'-P energy: -10.883 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: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -91.072537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.072537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.072537 (E_RNA) where: Base-Base interactions energy: -38.377 where: short stacking energy: -33.214 Base-Backbone interact. energy: -0.136 local terms energy: -52.559730 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -12.321 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -4.355 tors. eta vs tors. theta energy: -6.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -84.197668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.197668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.197668 (E_RNA) where: Base-Base interactions energy: -32.851 where: short stacking energy: -30.478 Base-Backbone interact. energy: -0.371 local terms energy: -50.976150 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -12.158 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -3.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -78.274171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.274171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.274171 (E_RNA) where: Base-Base interactions energy: -31.380 where: short stacking energy: -21.270 Base-Backbone interact. energy: -0.230 local terms energy: -46.663927 where: bonds (distance) C4'-P energy: -12.552 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -10.775 flat angles P-C4'-P energy: -6.345 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: 32 Temperature: 1.350000 Total energy: -83.601966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.601966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.601966 (E_RNA) where: Base-Base interactions energy: -23.360 where: short stacking energy: -23.360 Base-Backbone interact. energy: -0.222 local terms energy: -60.019409 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -12.048 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -2.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -188.057608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.057608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.057608 (E_RNA) where: Base-Base interactions energy: -118.297 where: short stacking energy: -56.808 Base-Backbone interact. energy: -1.130 local terms energy: -68.631536 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -11.903 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -13.258 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: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -212.523304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.523304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.523304 (E_RNA) where: Base-Base interactions energy: -136.550 where: short stacking energy: -69.008 Base-Backbone interact. energy: -0.271 local terms energy: -75.701941 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -12.733 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -20.412 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: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -195.189688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.189688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.189688 (E_RNA) where: Base-Base interactions energy: -130.359 where: short stacking energy: -65.218 Base-Backbone interact. energy: -0.669 local terms energy: -64.161358 where: bonds (distance) C4'-P energy: -9.976 bonds (distance) P-C4' energy: -12.513 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -19.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -173.141282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.141282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.141282 (E_RNA) where: Base-Base interactions energy: -115.022 where: short stacking energy: -58.271 Base-Backbone interact. energy: -0.636 local terms energy: -57.482585 where: bonds (distance) C4'-P energy: -9.101 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -10.716 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: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -153.998311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.998311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.998311 (E_RNA) where: Base-Base interactions energy: -89.519 where: short stacking energy: -56.039 Base-Backbone interact. energy: -0.204 local terms energy: -64.275845 where: bonds (distance) C4'-P energy: -11.382 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -13.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -128.226844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.226844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.226844 (E_RNA) where: Base-Base interactions energy: -71.669 where: short stacking energy: -45.021 Base-Backbone interact. energy: -0.243 local terms energy: -56.314556 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -12.736 flat angles C4'-P-C4' energy: -14.030 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -7.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -99.615166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.615166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.615166 (E_RNA) where: Base-Base interactions energy: -49.911 where: short stacking energy: -21.475 Base-Backbone interact. energy: 0.011 local terms energy: -49.714568 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -10.738 flat angles C4'-P-C4' energy: -12.664 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -87.904934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.904934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.904934 (E_RNA) where: Base-Base interactions energy: -38.206 where: short stacking energy: -35.527 Base-Backbone interact. energy: 0.215 local terms energy: -49.913796 where: bonds (distance) C4'-P energy: -12.244 bonds (distance) P-C4' energy: -11.415 flat angles C4'-P-C4' energy: -14.166 flat angles P-C4'-P energy: -5.683 tors. eta vs tors. theta energy: -6.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -80.137532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.137532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.137532 (E_RNA) where: Base-Base interactions energy: -32.785 where: short stacking energy: -26.917 Base-Backbone interact. energy: -0.029 local terms energy: -47.322855 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -10.712 flat angles C4'-P-C4' energy: -13.252 flat angles P-C4'-P energy: -2.563 tors. eta vs tors. theta energy: -3.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -97.320989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.320989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.320989 (E_RNA) where: Base-Base interactions energy: -47.011 where: short stacking energy: -33.773 Base-Backbone interact. energy: 0.633 local terms energy: -50.943398 where: bonds (distance) C4'-P energy: -10.729 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -12.777 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -0.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -211.702692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.702692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.702692 (E_RNA) where: Base-Base interactions energy: -129.759 where: short stacking energy: -69.418 Base-Backbone interact. energy: -0.008 local terms energy: -81.934966 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -22.293 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: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -189.372796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.372796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.372796 (E_RNA) where: Base-Base interactions energy: -128.561 where: short stacking energy: -51.475 Base-Backbone interact. energy: 0.183 local terms energy: -60.995717 where: bonds (distance) C4'-P energy: -11.416 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -7.125 tors. eta vs tors. theta energy: -10.047 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: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -188.060809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.060809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.060809 (E_RNA) where: Base-Base interactions energy: -117.456 where: short stacking energy: -64.459 Base-Backbone interact. energy: -0.079 local terms energy: -70.525889 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -12.287 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -18.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -167.586183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.586183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.586183 (E_RNA) where: Base-Base interactions energy: -103.214 where: short stacking energy: -56.189 Base-Backbone interact. energy: -0.613 local terms energy: -63.759503 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -3.486 tors. eta vs tors. theta energy: -14.282 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: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -119.950039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.950039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.950039 (E_RNA) where: Base-Base interactions energy: -64.689 where: short stacking energy: -37.669 Base-Backbone interact. energy: -0.040 local terms energy: -55.221262 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -10.521 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -5.704 tors. eta vs tors. theta energy: -4.442 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: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -152.664780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.664780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.664780 (E_RNA) where: Base-Base interactions energy: -98.653 where: short stacking energy: -52.705 Base-Backbone interact. energy: 1.690 local terms energy: -55.701007 where: bonds (distance) C4'-P energy: -9.599 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -5.565 tors. eta vs tors. theta energy: -10.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -89.830828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.830828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.830828 (E_RNA) where: Base-Base interactions energy: -32.005 where: short stacking energy: -32.205 Base-Backbone interact. energy: -0.184 local terms energy: -57.642064 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -4.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -91.079591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.079591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.079591 (E_RNA) where: Base-Base interactions energy: -44.780 where: short stacking energy: -31.733 Base-Backbone interact. energy: -0.390 local terms energy: -45.909545 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -13.216 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -2.297 tors. eta vs tors. theta energy: -2.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -109.231974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.231974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.231974 (E_RNA) where: Base-Base interactions energy: -54.261 where: short stacking energy: -30.747 Base-Backbone interact. energy: 1.014 local terms energy: -55.985135 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -9.579 flat angles P-C4'-P energy: -10.112 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: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -70.994301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.994301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.994301 (E_RNA) where: Base-Base interactions energy: -31.040 where: short stacking energy: -19.556 Base-Backbone interact. energy: -0.822 local terms energy: -39.132609 where: bonds (distance) C4'-P energy: -7.071 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -10.126 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: 1.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -213.527576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.527576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.527576 (E_RNA) where: Base-Base interactions energy: -132.443 where: short stacking energy: -65.028 Base-Backbone interact. energy: 0.135 local terms energy: -81.218761 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -19.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -196.393013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.393013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.393013 (E_RNA) where: Base-Base interactions energy: -128.831 where: short stacking energy: -54.512 Base-Backbone interact. energy: -0.697 local terms energy: -66.865805 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -9.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -192.450847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.450847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.450847 (E_RNA) where: Base-Base interactions energy: -121.688 where: short stacking energy: -62.254 Base-Backbone interact. energy: -0.089 local terms energy: -70.673950 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -12.563 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -16.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -184.680519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.680519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.680519 (E_RNA) where: Base-Base interactions energy: -114.147 where: short stacking energy: -58.625 Base-Backbone interact. energy: -0.108 local terms energy: -70.425364 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -14.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -150.113034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.113034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.113034 (E_RNA) where: Base-Base interactions energy: -96.740 where: short stacking energy: -43.329 Base-Backbone interact. energy: -0.408 local terms energy: -52.964926 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -9.880 flat angles C4'-P-C4' energy: -13.639 flat angles P-C4'-P energy: -5.458 tors. eta vs tors. theta energy: -9.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -154.048813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.048813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.048813 (E_RNA) where: Base-Base interactions energy: -88.049 where: short stacking energy: -44.621 Base-Backbone interact. energy: -0.230 local terms energy: -65.769438 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -6.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -116.224277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.224277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.224277 (E_RNA) where: Base-Base interactions energy: -66.446 where: short stacking energy: -38.352 Base-Backbone interact. energy: -0.153 local terms energy: -49.625914 where: bonds (distance) C4'-P energy: -10.581 bonds (distance) P-C4' energy: -12.270 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -5.220 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: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -97.436822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.436822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.436822 (E_RNA) where: Base-Base interactions energy: -38.701 where: short stacking energy: -38.701 Base-Backbone interact. energy: -0.016 local terms energy: -58.720167 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -6.527 tors. eta vs tors. theta energy: -5.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -98.934716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.934716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.934716 (E_RNA) where: Base-Base interactions energy: -58.183 where: short stacking energy: -26.201 Base-Backbone interact. energy: -0.559 local terms energy: -40.192712 where: bonds (distance) C4'-P energy: -10.782 bonds (distance) P-C4' energy: -10.362 flat angles C4'-P-C4' energy: -13.620 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: 0.741 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: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -84.203256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.203256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.203256 (E_RNA) where: Base-Base interactions energy: -37.999 where: short stacking energy: -34.689 Base-Backbone interact. energy: -0.018 local terms energy: -46.185868 where: bonds (distance) C4'-P energy: -10.877 bonds (distance) P-C4' energy: -10.583 flat angles C4'-P-C4' energy: -11.056 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -3.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -213.072429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.072429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.072429 (E_RNA) where: Base-Base interactions energy: -138.132 where: short stacking energy: -67.932 Base-Backbone interact. energy: -0.004 local terms energy: -74.937117 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -20.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -200.421678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.421678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.421678 (E_RNA) where: Base-Base interactions energy: -137.961 where: short stacking energy: -57.158 Base-Backbone interact. energy: -0.714 local terms energy: -61.747261 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -11.882 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -13.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -188.016719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.016719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.016719 (E_RNA) where: Base-Base interactions energy: -109.888 where: short stacking energy: -63.218 Base-Backbone interact. energy: -0.515 local terms energy: -77.613589 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -19.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -175.332036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.332036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.332036 (E_RNA) where: Base-Base interactions energy: -104.645 where: short stacking energy: -57.038 Base-Backbone interact. energy: -0.487 local terms energy: -70.200413 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -13.559 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -14.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -148.773639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.773639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.773639 (E_RNA) where: Base-Base interactions energy: -95.902 where: short stacking energy: -55.833 Base-Backbone interact. energy: -0.141 local terms energy: -52.730841 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -5.396 flat angles P-C4'-P energy: -7.243 tors. eta vs tors. theta energy: -12.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -147.740236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.740236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.740236 (E_RNA) where: Base-Base interactions energy: -88.900 where: short stacking energy: -43.392 Base-Backbone interact. energy: -0.609 local terms energy: -58.231073 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -7.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -102.146988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.146988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.146988 (E_RNA) where: Base-Base interactions energy: -51.928 where: short stacking energy: -41.011 Base-Backbone interact. energy: 1.640 local terms energy: -51.859557 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -9.279 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -5.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -84.277120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.277120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.277120 (E_RNA) where: Base-Base interactions energy: -33.713 where: short stacking energy: -23.520 Base-Backbone interact. energy: -0.781 local terms energy: -49.782529 where: bonds (distance) C4'-P energy: -11.709 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -6.213 tors. eta vs tors. theta energy: -2.971 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: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -83.771048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.771048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.771048 (E_RNA) where: Base-Base interactions energy: -35.426 where: short stacking energy: -31.442 Base-Backbone interact. energy: -0.097 local terms energy: -48.247808 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -11.222 flat angles P-C4'-P energy: 2.113 tors. eta vs tors. theta energy: -6.868 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: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -84.063562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.063562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.063562 (E_RNA) where: Base-Base interactions energy: -37.645 where: short stacking energy: -24.143 Base-Backbone interact. energy: 2.772 local terms energy: -49.190395 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -12.663 flat angles P-C4'-P energy: -5.585 tors. eta vs tors. theta energy: -2.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -216.097560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.097560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.097560 (E_RNA) where: Base-Base interactions energy: -136.218 where: short stacking energy: -71.043 Base-Backbone interact. energy: -0.375 local terms energy: -79.504936 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -18.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -198.820558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.820558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.820558 (E_RNA) where: Base-Base interactions energy: -131.548 where: short stacking energy: -53.973 Base-Backbone interact. energy: -0.578 local terms energy: -66.695002 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -12.902 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -10.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -185.057090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.057090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.057090 (E_RNA) where: Base-Base interactions energy: -109.872 where: short stacking energy: -55.078 Base-Backbone interact. energy: -0.694 local terms energy: -74.490968 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -16.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -175.037988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.037988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.037988 (E_RNA) where: Base-Base interactions energy: -108.357 where: short stacking energy: -48.552 Base-Backbone interact. energy: -1.499 local terms energy: -65.182202 where: bonds (distance) C4'-P energy: -12.406 bonds (distance) P-C4' energy: -12.638 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -15.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -142.813891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.813891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.813891 (E_RNA) where: Base-Base interactions energy: -81.464 where: short stacking energy: -40.404 Base-Backbone interact. energy: -0.212 local terms energy: -61.137572 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -5.188 tors. eta vs tors. theta energy: -9.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -96.378325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.378325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.378325 (E_RNA) where: Base-Base interactions energy: -50.439 where: short stacking energy: -27.293 Base-Backbone interact. energy: -0.297 local terms energy: -45.642417 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -4.367 tors. eta vs tors. theta energy: -0.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -137.036108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.036108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.036108 (E_RNA) where: Base-Base interactions energy: -85.759 where: short stacking energy: -40.380 Base-Backbone interact. energy: -0.078 local terms energy: -51.199116 where: bonds (distance) C4'-P energy: -10.998 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -11.467 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -7.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -90.416565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.416565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.416565 (E_RNA) where: Base-Base interactions energy: -38.581 where: short stacking energy: -30.334 Base-Backbone interact. energy: -0.636 local terms energy: -51.199548 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -12.336 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -3.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -91.019657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.019657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.019657 (E_RNA) where: Base-Base interactions energy: -39.917 where: short stacking energy: -39.361 Base-Backbone interact. energy: 1.049 local terms energy: -52.151922 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -12.425 flat angles P-C4'-P energy: -4.246 tors. eta vs tors. theta energy: -6.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -84.619954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.619954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.619954 (E_RNA) where: Base-Base interactions energy: -36.284 where: short stacking energy: -26.342 Base-Backbone interact. energy: -0.485 local terms energy: -47.850993 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -10.295 flat angles C4'-P-C4' energy: -12.647 flat angles P-C4'-P energy: -6.855 tors. eta vs tors. theta energy: -2.334 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: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -205.735175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.735175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.735175 (E_RNA) where: Base-Base interactions energy: -130.556 where: short stacking energy: -57.397 Base-Backbone interact. energy: -0.094 local terms energy: -75.085334 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -12.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -200.767454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.767454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.767454 (E_RNA) where: Base-Base interactions energy: -132.223 where: short stacking energy: -66.117 Base-Backbone interact. energy: 0.565 local terms energy: -69.108964 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -9.720 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -16.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -196.084354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.084354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.084354 (E_RNA) where: Base-Base interactions energy: -122.039 where: short stacking energy: -68.776 Base-Backbone interact. energy: -0.120 local terms energy: -73.925216 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -14.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -178.668166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.668166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.668166 (E_RNA) where: Base-Base interactions energy: -112.109 where: short stacking energy: -50.997 Base-Backbone interact. energy: -0.864 local terms energy: -65.695186 where: bonds (distance) C4'-P energy: -10.290 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -10.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -155.446052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.446052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.446052 (E_RNA) where: Base-Base interactions energy: -91.729 where: short stacking energy: -54.299 Base-Backbone interact. energy: -0.050 local terms energy: -63.666956 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -11.617 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -12.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -113.543053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.543053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.543053 (E_RNA) where: Base-Base interactions energy: -55.906 where: short stacking energy: -54.851 Base-Backbone interact. energy: -0.686 local terms energy: -56.951188 where: bonds (distance) C4'-P energy: -8.373 bonds (distance) P-C4' energy: -9.930 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -11.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -94.057174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.057174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.057174 (E_RNA) where: Base-Base interactions energy: -35.934 where: short stacking energy: -35.934 Base-Backbone interact. energy: -0.165 local terms energy: -57.958200 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -5.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -94.403047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.403047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.403047 (E_RNA) where: Base-Base interactions energy: -49.854 where: short stacking energy: -30.835 Base-Backbone interact. energy: -0.393 local terms energy: -44.155668 where: bonds (distance) C4'-P energy: -7.172 bonds (distance) P-C4' energy: -10.388 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -4.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -89.314781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.314781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.314781 (E_RNA) where: Base-Base interactions energy: -29.808 where: short stacking energy: -29.359 Base-Backbone interact. energy: 0.152 local terms energy: -59.658959 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -5.890 tors. eta vs tors. theta energy: -8.323 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: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -87.287460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.287460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.287460 (E_RNA) where: Base-Base interactions energy: -34.097 where: short stacking energy: -23.524 Base-Backbone interact. energy: -0.387 local terms energy: -52.802790 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -6.153 tors. eta vs tors. theta energy: -3.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -200.574843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.574843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.574843 (E_RNA) where: Base-Base interactions energy: -132.120 where: short stacking energy: -54.270 Base-Backbone interact. energy: -0.529 local terms energy: -67.925792 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -14.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -205.926035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.926035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.926035 (E_RNA) where: Base-Base interactions energy: -137.395 where: short stacking energy: -69.928 Base-Backbone interact. energy: -0.442 local terms energy: -68.088960 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -14.093 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -6.798 tors. eta vs tors. theta energy: -16.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -191.420915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.420915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.420915 (E_RNA) where: Base-Base interactions energy: -119.853 where: short stacking energy: -62.714 Base-Backbone interact. energy: -0.826 local terms energy: -70.742290 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -6.923 tors. eta vs tors. theta energy: -17.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -176.754963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.754963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.754963 (E_RNA) where: Base-Base interactions energy: -104.992 where: short stacking energy: -65.624 Base-Backbone interact. energy: -0.073 local terms energy: -71.689774 where: bonds (distance) C4'-P energy: -9.441 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -15.133 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: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -149.033581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.033581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.033581 (E_RNA) where: Base-Base interactions energy: -88.086 where: short stacking energy: -50.480 Base-Backbone interact. energy: 0.023 local terms energy: -60.969956 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -9.636 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -10.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -120.152646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.152646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.152646 (E_RNA) where: Base-Base interactions energy: -65.706 where: short stacking energy: -46.299 Base-Backbone interact. energy: 0.634 local terms energy: -55.080430 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -7.925 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -6.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -91.101680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.101680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.101680 (E_RNA) where: Base-Base interactions energy: -34.481 where: short stacking energy: -28.938 Base-Backbone interact. energy: -0.356 local terms energy: -56.264183 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -7.128 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -7.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -93.968997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.968997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.968997 (E_RNA) where: Base-Base interactions energy: -38.524 where: short stacking energy: -38.524 Base-Backbone interact. energy: 0.545 local terms energy: -55.990536 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -8.114 flat angles P-C4'-P energy: -6.764 tors. eta vs tors. theta energy: -9.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -78.457055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.457055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.457055 (E_RNA) where: Base-Base interactions energy: -30.071 where: short stacking energy: -29.646 Base-Backbone interact. energy: -0.184 local terms energy: -48.201943 where: bonds (distance) C4'-P energy: -11.299 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -88.480499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.480499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.480499 (E_RNA) where: Base-Base interactions energy: -46.646 where: short stacking energy: -17.181 Base-Backbone interact. energy: -0.489 local terms energy: -41.345482 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -10.823 flat angles P-C4'-P energy: -3.639 tors. eta vs tors. theta energy: 3.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -190.976267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.976267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.976267 (E_RNA) where: Base-Base interactions energy: -115.125 where: short stacking energy: -57.202 Base-Backbone interact. energy: -0.002 local terms energy: -75.849278 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -14.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -196.833950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.833950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.833950 (E_RNA) where: Base-Base interactions energy: -125.678 where: short stacking energy: -54.635 Base-Backbone interact. energy: -0.540 local terms energy: -70.615301 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -6.708 tors. eta vs tors. theta energy: -13.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -162.444158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.444158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.444158 (E_RNA) where: Base-Base interactions energy: -97.208 where: short stacking energy: -45.873 Base-Backbone interact. energy: 0.098 local terms energy: -65.333940 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -12.085 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -10.088 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: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -190.662078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.662078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.662078 (E_RNA) where: Base-Base interactions energy: -116.684 where: short stacking energy: -69.040 Base-Backbone interact. energy: -0.001 local terms energy: -73.977181 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -21.527 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: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -104.644085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.644085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.644085 (E_RNA) where: Base-Base interactions energy: -35.863 where: short stacking energy: -25.300 Base-Backbone interact. energy: -0.125 local terms energy: -68.656528 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -9.704 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: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -144.728209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.728209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.728209 (E_RNA) where: Base-Base interactions energy: -89.129 where: short stacking energy: -40.315 Base-Backbone interact. energy: -0.939 local terms energy: -54.659793 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -10.747 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -3.101 tors. eta vs tors. theta energy: -11.194 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: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -84.163254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.163254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.163254 (E_RNA) where: Base-Base interactions energy: -35.582 where: short stacking energy: -35.582 Base-Backbone interact. energy: 0.120 local terms energy: -48.701664 where: bonds (distance) C4'-P energy: -10.277 bonds (distance) P-C4' energy: -13.339 flat angles C4'-P-C4' energy: -12.993 flat angles P-C4'-P energy: -7.161 tors. eta vs tors. theta energy: -4.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -80.082913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.082913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.082913 (E_RNA) where: Base-Base interactions energy: -36.733 where: short stacking energy: -35.040 Base-Backbone interact. energy: -0.498 local terms energy: -42.851319 where: bonds (distance) C4'-P energy: -9.554 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -5.151 tors. eta vs tors. theta energy: 0.751 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: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -86.862155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.862155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.862155 (E_RNA) where: Base-Base interactions energy: -34.487 where: short stacking energy: -33.517 Base-Backbone interact. energy: -0.116 local terms energy: -52.259166 where: bonds (distance) C4'-P energy: -11.221 bonds (distance) P-C4' energy: -10.947 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -7.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -84.901039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.901039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.901039 (E_RNA) where: Base-Base interactions energy: -32.881 where: short stacking energy: -25.448 Base-Backbone interact. energy: -0.060 local terms energy: -51.960937 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -12.188 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -5.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -222.902050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.902050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.902050 (E_RNA) where: Base-Base interactions energy: -140.763 where: short stacking energy: -69.871 Base-Backbone interact. energy: -0.575 local terms energy: -81.564043 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -21.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -171.020134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.020134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.020134 (E_RNA) where: Base-Base interactions energy: -107.054 where: short stacking energy: -56.281 Base-Backbone interact. energy: -0.192 local terms energy: -63.773712 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -10.292 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -13.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -196.836909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.836909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.836909 (E_RNA) where: Base-Base interactions energy: -128.041 where: short stacking energy: -62.856 Base-Backbone interact. energy: -0.451 local terms energy: -68.345652 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -12.458 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -16.065 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: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -192.270391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.270391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.270391 (E_RNA) where: Base-Base interactions energy: -123.144 where: short stacking energy: -71.394 Base-Backbone interact. energy: -0.002 local terms energy: -69.125065 where: bonds (distance) C4'-P energy: -9.294 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -17.965 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: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -112.304851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.304851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.304851 (E_RNA) where: Base-Base interactions energy: -57.470 where: short stacking energy: -45.483 Base-Backbone interact. energy: 0.001 local terms energy: -54.835893 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -10.304 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -7.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -148.873665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.873665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.873665 (E_RNA) where: Base-Base interactions energy: -85.067 where: short stacking energy: -52.823 Base-Backbone interact. energy: -0.002 local terms energy: -63.804336 where: bonds (distance) C4'-P energy: -10.260 bonds (distance) P-C4' energy: -10.348 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -17.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -100.257912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.257912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.257912 (E_RNA) where: Base-Base interactions energy: -48.653 where: short stacking energy: -33.920 Base-Backbone interact. energy: -0.074 local terms energy: -51.530264 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -9.006 flat angles C4'-P-C4' energy: -9.979 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -6.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -82.409821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.409821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.409821 (E_RNA) where: Base-Base interactions energy: -28.074 where: short stacking energy: -27.854 Base-Backbone interact. energy: -0.091 local terms energy: -54.244624 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -8.795 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -3.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -91.941296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.941296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.941296 (E_RNA) where: Base-Base interactions energy: -40.275 where: short stacking energy: -34.035 Base-Backbone interact. energy: -0.092 local terms energy: -51.574545 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -10.581 flat angles C4'-P-C4' energy: -11.064 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -4.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -88.919258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.919258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.919258 (E_RNA) where: Base-Base interactions energy: -49.565 where: short stacking energy: -18.365 Base-Backbone interact. energy: -0.394 local terms energy: -38.960854 where: bonds (distance) C4'-P energy: -11.772 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -4.222 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: 0.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -225.338926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.338926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.338926 (E_RNA) where: Base-Base interactions energy: -148.034 where: short stacking energy: -78.626 Base-Backbone interact. energy: -0.616 local terms energy: -76.688406 where: bonds (distance) C4'-P energy: -12.454 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -22.118 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: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -194.179983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.179983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.179983 (E_RNA) where: Base-Base interactions energy: -118.458 where: short stacking energy: -70.172 Base-Backbone interact. energy: -0.024 local terms energy: -75.698632 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -18.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -215.619808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.619808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.619808 (E_RNA) where: Base-Base interactions energy: -138.352 where: short stacking energy: -76.485 Base-Backbone interact. energy: -0.158 local terms energy: -77.110096 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -22.473 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: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -169.900582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.900582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.900582 (E_RNA) where: Base-Base interactions energy: -108.236 where: short stacking energy: -50.728 Base-Backbone interact. energy: -0.037 local terms energy: -61.627665 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -11.845 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -10.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -147.986187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.986187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.986187 (E_RNA) where: Base-Base interactions energy: -89.976 where: short stacking energy: -44.935 Base-Backbone interact. energy: -0.573 local terms energy: -57.437530 where: bonds (distance) C4'-P energy: -9.574 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -7.659 tors. eta vs tors. theta energy: -11.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -91.762583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.762583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.762583 (E_RNA) where: Base-Base interactions energy: -40.587 where: short stacking energy: -35.861 Base-Backbone interact. energy: -0.274 local terms energy: -50.901294 where: bonds (distance) C4'-P energy: -9.598 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -12.194 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -4.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -108.784619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.784619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.784619 (E_RNA) where: Base-Base interactions energy: -48.572 where: short stacking energy: -43.984 Base-Backbone interact. energy: -0.050 local terms energy: -60.163033 where: bonds (distance) C4'-P energy: -10.800 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -13.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -85.778654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.778654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.778654 (E_RNA) where: Base-Base interactions energy: -38.173 where: short stacking energy: -24.087 Base-Backbone interact. energy: 0.472 local terms energy: -48.077039 where: bonds (distance) C4'-P energy: -10.881 bonds (distance) P-C4' energy: -12.927 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -3.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -78.928026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.928026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.928026 (E_RNA) where: Base-Base interactions energy: -26.241 where: short stacking energy: -24.180 Base-Backbone interact. energy: -0.149 local terms energy: -52.538304 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -12.631 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -3.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -75.481604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.481604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.481604 (E_RNA) where: Base-Base interactions energy: -31.265 where: short stacking energy: -17.519 Base-Backbone interact. energy: -0.788 local terms energy: -43.428584 where: bonds (distance) C4'-P energy: -11.339 bonds (distance) P-C4' energy: -13.421 flat angles C4'-P-C4' energy: -7.369 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: 1.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -220.898294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.898294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.898294 (E_RNA) where: Base-Base interactions energy: -141.008 where: short stacking energy: -76.069 Base-Backbone interact. energy: -0.051 local terms energy: -79.839243 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -22.842 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: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -202.631312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.631312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.631312 (E_RNA) where: Base-Base interactions energy: -133.112 where: short stacking energy: -60.899 Base-Backbone interact. energy: -0.003 local terms energy: -69.516510 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -16.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -181.709498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.709498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.709498 (E_RNA) where: Base-Base interactions energy: -107.313 where: short stacking energy: -57.173 Base-Backbone interact. energy: -0.061 local terms energy: -74.335620 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -19.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -160.185246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.185246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.185246 (E_RNA) where: Base-Base interactions energy: -95.858 where: short stacking energy: -62.928 Base-Backbone interact. energy: -0.023 local terms energy: -64.304973 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -13.571 flat angles C4'-P-C4' energy: -12.335 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -15.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -175.198764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.198764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.198764 (E_RNA) where: Base-Base interactions energy: -113.032 where: short stacking energy: -51.803 Base-Backbone interact. energy: -0.110 local terms energy: -62.056663 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -12.036 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -9.352 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: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -107.978566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.978566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.978566 (E_RNA) where: Base-Base interactions energy: -44.477 where: short stacking energy: -44.477 Base-Backbone interact. energy: -0.036 local terms energy: -63.465055 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -9.510 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -12.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -88.752369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.752369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.752369 (E_RNA) where: Base-Base interactions energy: -40.214 where: short stacking energy: -27.772 Base-Backbone interact. energy: -0.212 local terms energy: -48.326167 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -10.505 flat angles P-C4'-P energy: -6.053 tors. eta vs tors. theta energy: 0.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -90.919340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.919340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.919340 (E_RNA) where: Base-Base interactions energy: -33.060 where: short stacking energy: -30.553 Base-Backbone interact. energy: -0.362 local terms energy: -57.497019 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -9.611 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -6.516 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: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -80.110311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.110311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.110311 (E_RNA) where: Base-Base interactions energy: -32.563 where: short stacking energy: -19.540 Base-Backbone interact. energy: -1.950 local terms energy: -45.597871 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -9.382 flat angles P-C4'-P energy: -6.353 tors. eta vs tors. theta energy: 0.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -82.344834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.344834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.344834 (E_RNA) where: Base-Base interactions energy: -35.490 where: short stacking energy: -30.970 Base-Backbone interact. energy: -0.161 local terms energy: -46.693912 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -11.528 flat angles C4'-P-C4' energy: -9.494 flat angles P-C4'-P energy: -4.581 tors. eta vs tors. theta energy: -5.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -227.496920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.496920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.496920 (E_RNA) where: Base-Base interactions energy: -147.630 where: short stacking energy: -78.821 Base-Backbone interact. energy: -0.069 local terms energy: -79.797662 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -8.241 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: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -197.678940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.678940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.678940 (E_RNA) where: Base-Base interactions energy: -130.084 where: short stacking energy: -73.566 Base-Backbone interact. energy: -0.637 local terms energy: -66.957424 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -17.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -156.415422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.415422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.415422 (E_RNA) where: Base-Base interactions energy: -87.342 where: short stacking energy: -50.715 Base-Backbone interact. energy: -0.620 local terms energy: -68.452724 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -11.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -165.672791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.672791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.672791 (E_RNA) where: Base-Base interactions energy: -97.623 where: short stacking energy: -59.640 Base-Backbone interact. energy: -0.032 local terms energy: -68.018495 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -14.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -174.576633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.576633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.576633 (E_RNA) where: Base-Base interactions energy: -110.370 where: short stacking energy: -59.057 Base-Backbone interact. energy: -0.128 local terms energy: -64.078037 where: bonds (distance) C4'-P energy: -9.491 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -8.041 tors. eta vs tors. theta energy: -13.479 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: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -95.910200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.910200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.910200 (E_RNA) where: Base-Base interactions energy: -45.551 where: short stacking energy: -32.704 Base-Backbone interact. energy: 1.109 local terms energy: -51.468597 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -10.390 flat angles C4'-P-C4' energy: -12.660 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -4.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -103.078550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.078550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.078550 (E_RNA) where: Base-Base interactions energy: -61.121 where: short stacking energy: -32.535 Base-Backbone interact. energy: -0.365 local terms energy: -41.592819 where: bonds (distance) C4'-P energy: -7.995 bonds (distance) P-C4' energy: -12.035 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -5.380 tors. eta vs tors. theta energy: -0.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -83.771295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.771295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.771295 (E_RNA) where: Base-Base interactions energy: -29.976 where: short stacking energy: -29.084 Base-Backbone interact. energy: -0.181 local terms energy: -53.614895 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -8.439 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -1.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -89.154800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.154800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.154800 (E_RNA) where: Base-Base interactions energy: -39.224 where: short stacking energy: -31.536 Base-Backbone interact. energy: 0.423 local terms energy: -50.353874 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -12.167 flat angles P-C4'-P energy: -5.456 tors. eta vs tors. theta energy: -6.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -84.411996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.411996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.411996 (E_RNA) where: Base-Base interactions energy: -29.635 where: short stacking energy: -27.536 Base-Backbone interact. energy: 0.481 local terms energy: -55.258129 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -14.572 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -6.717 tors. eta vs tors. theta energy: -4.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -220.942825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.942825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.942825 (E_RNA) where: Base-Base interactions energy: -144.646 where: short stacking energy: -66.052 Base-Backbone interact. energy: -0.072 local terms energy: -76.224965 where: bonds (distance) C4'-P energy: -9.938 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -22.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -200.053855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.053855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.053855 (E_RNA) where: Base-Base interactions energy: -118.638 where: short stacking energy: -67.418 Base-Backbone interact. energy: -1.968 local terms energy: -79.448165 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -20.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -165.656861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.656861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.656861 (E_RNA) where: Base-Base interactions energy: -95.556 where: short stacking energy: -58.737 Base-Backbone interact. energy: -0.085 local terms energy: -70.015903 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -12.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -189.461381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.461381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.461381 (E_RNA) where: Base-Base interactions energy: -117.393 where: short stacking energy: -58.518 Base-Backbone interact. energy: -1.382 local terms energy: -70.686497 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -15.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -156.043505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.043505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.043505 (E_RNA) where: Base-Base interactions energy: -89.038 where: short stacking energy: -42.589 Base-Backbone interact. energy: 1.385 local terms energy: -68.389930 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -10.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -95.939661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.939661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.939661 (E_RNA) where: Base-Base interactions energy: -40.155 where: short stacking energy: -40.155 Base-Backbone interact. energy: -0.002 local terms energy: -55.782858 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -13.145 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -5.840 tors. eta vs tors. theta energy: -7.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -113.799242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.799242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.799242 (E_RNA) where: Base-Base interactions energy: -66.801 where: short stacking energy: -34.795 Base-Backbone interact. energy: 0.442 local terms energy: -47.440486 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -12.150 flat angles C4'-P-C4' energy: -11.552 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -1.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -85.457348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.457348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.457348 (E_RNA) where: Base-Base interactions energy: -30.049 where: short stacking energy: -28.678 Base-Backbone interact. energy: -1.373 local terms energy: -54.034602 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -4.455 tors. eta vs tors. theta energy: -6.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -94.439216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.439216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.439216 (E_RNA) where: Base-Base interactions energy: -37.597 where: short stacking energy: -23.925 Base-Backbone interact. energy: -0.102 local terms energy: -56.740527 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -11.291 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: -8.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -80.530871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.530871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.530871 (E_RNA) where: Base-Base interactions energy: -32.491 where: short stacking energy: -21.717 Base-Backbone interact. energy: -0.278 local terms energy: -47.761545 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -12.416 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: 4.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -217.094949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.094949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.094949 (E_RNA) where: Base-Base interactions energy: -143.263 where: short stacking energy: -71.037 Base-Backbone interact. energy: -0.879 local terms energy: -72.952532 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -21.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -204.554206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.554206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.554206 (E_RNA) where: Base-Base interactions energy: -126.561 where: short stacking energy: -62.521 Base-Backbone interact. energy: -0.002 local terms energy: -77.991416 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -17.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -172.560033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.560033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.560033 (E_RNA) where: Base-Base interactions energy: -98.842 where: short stacking energy: -61.926 Base-Backbone interact. energy: 1.295 local terms energy: -75.013374 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -18.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -190.221119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.221119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.221119 (E_RNA) where: Base-Base interactions energy: -121.380 where: short stacking energy: -59.703 Base-Backbone interact. energy: -0.020 local terms energy: -68.821242 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -4.996 tors. eta vs tors. theta energy: -17.747 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: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -170.700053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.700053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.700053 (E_RNA) where: Base-Base interactions energy: -108.388 where: short stacking energy: -57.235 Base-Backbone interact. energy: -0.689 local terms energy: -61.623024 where: bonds (distance) C4'-P energy: -10.808 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -13.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -109.020548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.020548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.020548 (E_RNA) where: Base-Base interactions energy: -44.785 where: short stacking energy: -35.226 Base-Backbone interact. energy: -0.115 local terms energy: -64.120452 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -4.787 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: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -101.157522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.157522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.157522 (E_RNA) where: Base-Base interactions energy: -50.939 where: short stacking energy: -47.143 Base-Backbone interact. energy: 1.996 local terms energy: -52.214422 where: bonds (distance) C4'-P energy: -10.753 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -11.346 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -7.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -87.725785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.725785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.725785 (E_RNA) where: Base-Base interactions energy: -30.100 where: short stacking energy: -29.688 Base-Backbone interact. energy: -0.839 local terms energy: -56.786052 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -13.670 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -2.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -89.251855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.251855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.251855 (E_RNA) where: Base-Base interactions energy: -44.702 where: short stacking energy: -31.034 Base-Backbone interact. energy: -0.653 local terms energy: -43.896171 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -10.580 flat angles C4'-P-C4' energy: -12.280 flat angles P-C4'-P energy: -3.184 tors. eta vs tors. theta energy: -5.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -77.390835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.390835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.390835 (E_RNA) where: Base-Base interactions energy: -24.602 where: short stacking energy: -23.131 Base-Backbone interact. energy: -0.331 local terms energy: -52.458134 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -4.316 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: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -216.612277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.612277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.612277 (E_RNA) where: Base-Base interactions energy: -140.457 where: short stacking energy: -74.489 Base-Backbone interact. energy: -0.019 local terms energy: -76.135717 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -19.599 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: 47 Temperature: 0.950000 Total energy: -182.615567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.615567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.615567 (E_RNA) where: Base-Base interactions energy: -110.283 where: short stacking energy: -67.618 Base-Backbone interact. energy: -0.619 local terms energy: -71.714026 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -11.724 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -14.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -190.437163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.437163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.437163 (E_RNA) where: Base-Base interactions energy: -113.598 where: short stacking energy: -66.225 Base-Backbone interact. energy: -0.726 local terms energy: -76.112782 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -19.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -195.242615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.242615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.242615 (E_RNA) where: Base-Base interactions energy: -127.039 where: short stacking energy: -66.224 Base-Backbone interact. energy: -0.012 local terms energy: -68.191697 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -11.914 flat angles C4'-P-C4' energy: -14.444 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -20.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -168.432391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.432391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.432391 (E_RNA) where: Base-Base interactions energy: -104.590 where: short stacking energy: -45.495 Base-Backbone interact. energy: -0.054 local terms energy: -63.788273 where: bonds (distance) C4'-P energy: -9.888 bonds (distance) P-C4' energy: -11.633 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -14.567 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: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -97.111536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.111536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.111536 (E_RNA) where: Base-Base interactions energy: -46.333 where: short stacking energy: -38.949 Base-Backbone interact. energy: -0.268 local terms energy: -50.509821 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -9.099 flat angles P-C4'-P energy: -4.400 tors. eta vs tors. theta energy: -8.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -95.130721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.130721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.130721 (E_RNA) where: Base-Base interactions energy: -39.315 where: short stacking energy: -39.315 Base-Backbone interact. energy: -0.178 local terms energy: -55.637747 where: bonds (distance) C4'-P energy: -11.478 bonds (distance) P-C4' energy: -12.408 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -8.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -87.884436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.884436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.884436 (E_RNA) where: Base-Base interactions energy: -38.178 where: short stacking energy: -34.124 Base-Backbone interact. energy: 2.825 local terms energy: -52.531822 where: bonds (distance) C4'-P energy: -11.802 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -10.499 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -2.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -94.527678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.527678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.527678 (E_RNA) where: Base-Base interactions energy: -48.232 where: short stacking energy: -30.856 Base-Backbone interact. energy: 2.860 local terms energy: -49.156420 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -9.852 flat angles C4'-P-C4' energy: -11.196 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -8.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -81.789351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.789351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.789351 (E_RNA) where: Base-Base interactions energy: -30.895 where: short stacking energy: -30.895 Base-Backbone interact. energy: -0.089 local terms energy: -50.805571 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -10.295 flat angles P-C4'-P energy: -4.830 tors. eta vs tors. theta energy: -9.733 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: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -224.744067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.744067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.744067 (E_RNA) where: Base-Base interactions energy: -145.986 where: short stacking energy: -76.355 Base-Backbone interact. energy: -0.047 local terms energy: -78.711503 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -20.933 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: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -189.021319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.021319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.021319 (E_RNA) where: Base-Base interactions energy: -118.225 where: short stacking energy: -59.072 Base-Backbone interact. energy: -0.525 local terms energy: -70.271135 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -11.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -185.197656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.197656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.197656 (E_RNA) where: Base-Base interactions energy: -113.919 where: short stacking energy: -69.866 Base-Backbone interact. energy: -2.762 local terms energy: -68.516351 where: bonds (distance) C4'-P energy: -8.894 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -7.388 tors. eta vs tors. theta energy: -20.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -177.357527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.357527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.357527 (E_RNA) where: Base-Base interactions energy: -106.810 where: short stacking energy: -55.503 Base-Backbone interact. energy: -0.002 local terms energy: -70.545462 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -13.973 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: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -152.770030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.770030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.770030 (E_RNA) where: Base-Base interactions energy: -97.079 where: short stacking energy: -42.663 Base-Backbone interact. energy: -0.008 local terms energy: -55.683277 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -3.848 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -13.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -99.420188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.420188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.420188 (E_RNA) where: Base-Base interactions energy: -39.490 where: short stacking energy: -39.490 Base-Backbone interact. energy: -0.074 local terms energy: -59.856849 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -8.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -82.045539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.045539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.045539 (E_RNA) where: Base-Base interactions energy: -32.699 where: short stacking energy: -31.006 Base-Backbone interact. energy: -0.211 local terms energy: -49.136203 where: bonds (distance) C4'-P energy: -11.024 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -12.248 flat angles P-C4'-P energy: -6.948 tors. eta vs tors. theta energy: -3.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -82.182364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.182364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.182364 (E_RNA) where: Base-Base interactions energy: -36.130 where: short stacking energy: -31.680 Base-Backbone interact. energy: 0.226 local terms energy: -46.277837 where: bonds (distance) C4'-P energy: -10.633 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -11.828 flat angles P-C4'-P energy: -5.526 tors. eta vs tors. theta energy: -3.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -82.320032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.320032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.320032 (E_RNA) where: Base-Base interactions energy: -28.892 where: short stacking energy: -28.892 Base-Backbone interact. energy: -0.014 local terms energy: -53.414430 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -11.248 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -5.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -82.433326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.433326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.433326 (E_RNA) where: Base-Base interactions energy: -35.576 where: short stacking energy: -20.220 Base-Backbone interact. energy: -0.398 local terms energy: -46.459331 where: bonds (distance) C4'-P energy: -8.436 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -13.963 flat angles P-C4'-P energy: -6.831 tors. eta vs tors. theta energy: -1.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -224.924056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.924056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.924056 (E_RNA) where: Base-Base interactions energy: -143.283 where: short stacking energy: -74.998 Base-Backbone interact. energy: 0.140 local terms energy: -81.780651 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -21.594 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: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -192.136640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.136640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.136640 (E_RNA) where: Base-Base interactions energy: -127.414 where: short stacking energy: -64.793 Base-Backbone interact. energy: 0.491 local terms energy: -65.213483 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -11.877 flat angles C4'-P-C4' energy: -9.725 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -17.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -184.064826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.064826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.064826 (E_RNA) where: Base-Base interactions energy: -112.193 where: short stacking energy: -62.728 Base-Backbone interact. energy: -0.025 local terms energy: -71.847002 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -14.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -171.589498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.589498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.589498 (E_RNA) where: Base-Base interactions energy: -102.519 where: short stacking energy: -54.013 Base-Backbone interact. energy: 0.246 local terms energy: -69.316167 where: bonds (distance) C4'-P energy: -11.949 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -16.654 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: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -173.169272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.169272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.169272 (E_RNA) where: Base-Base interactions energy: -114.376 where: short stacking energy: -55.643 Base-Backbone interact. energy: -0.146 local terms energy: -58.647120 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -11.379 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -8.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -100.010321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.010321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.010321 (E_RNA) where: Base-Base interactions energy: -48.279 where: short stacking energy: -38.026 Base-Backbone interact. energy: -0.164 local terms energy: -51.566935 where: bonds (distance) C4'-P energy: -11.594 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -9.535 flat angles P-C4'-P energy: -6.137 tors. eta vs tors. theta energy: -7.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -100.336924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.336924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.336924 (E_RNA) where: Base-Base interactions energy: -40.799 where: short stacking energy: -32.188 Base-Backbone interact. energy: -0.380 local terms energy: -59.158037 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -12.202 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -4.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -103.758534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.758534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.758534 (E_RNA) where: Base-Base interactions energy: -56.189 where: short stacking energy: -31.319 Base-Backbone interact. energy: -0.261 local terms energy: -47.308506 where: bonds (distance) C4'-P energy: -10.087 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -11.284 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: 1.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -86.758938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.758938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.758938 (E_RNA) where: Base-Base interactions energy: -42.845 where: short stacking energy: -41.648 Base-Backbone interact. energy: -0.025 local terms energy: -43.889783 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -9.455 flat angles C4'-P-C4' energy: -9.691 flat angles P-C4'-P energy: -5.176 tors. eta vs tors. theta energy: -6.782 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: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -73.567696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.567696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.567696 (E_RNA) where: Base-Base interactions energy: -34.115 where: short stacking energy: -21.488 Base-Backbone interact. energy: -0.435 local terms energy: -39.017753 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -3.876 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: 3.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -208.848860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.848860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.848860 (E_RNA) where: Base-Base interactions energy: -128.835 where: short stacking energy: -76.281 Base-Backbone interact. energy: -0.015 local terms energy: -79.998867 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -20.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -220.925390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.925390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.925390 (E_RNA) where: Base-Base interactions energy: -143.478 where: short stacking energy: -76.013 Base-Backbone interact. energy: -0.066 local terms energy: -77.381802 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -23.485 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: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -171.346568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.346568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.346568 (E_RNA) where: Base-Base interactions energy: -96.659 where: short stacking energy: -53.757 Base-Backbone interact. energy: -0.128 local terms energy: -74.559768 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -17.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -158.212661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.212661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.212661 (E_RNA) where: Base-Base interactions energy: -94.501 where: short stacking energy: -53.461 Base-Backbone interact. energy: -1.184 local terms energy: -62.527638 where: bonds (distance) C4'-P energy: -9.081 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -11.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -177.214385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.214385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.214385 (E_RNA) where: Base-Base interactions energy: -104.459 where: short stacking energy: -53.970 Base-Backbone interact. energy: -0.071 local terms energy: -72.683842 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -12.755 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -15.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -113.036128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.036128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.036128 (E_RNA) where: Base-Base interactions energy: -54.062 where: short stacking energy: -48.115 Base-Backbone interact. energy: -0.011 local terms energy: -58.963608 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -5.849 tors. eta vs tors. theta energy: -5.614 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: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -95.926119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.926119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.926119 (E_RNA) where: Base-Base interactions energy: -39.534 where: short stacking energy: -39.483 Base-Backbone interact. energy: -0.028 local terms energy: -56.364887 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -5.341 tors. eta vs tors. theta energy: -5.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -83.684017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.684017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.684017 (E_RNA) where: Base-Base interactions energy: -26.166 where: short stacking energy: -26.166 Base-Backbone interact. energy: -0.004 local terms energy: -57.513947 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -10.686 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -5.418 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: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -81.680149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.680149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.680149 (E_RNA) where: Base-Base interactions energy: -28.648 where: short stacking energy: -28.648 Base-Backbone interact. energy: -0.147 local terms energy: -52.885487 where: bonds (distance) C4'-P energy: -10.852 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -5.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -82.886149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.886149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.886149 (E_RNA) where: Base-Base interactions energy: -32.502 where: short stacking energy: -27.248 Base-Backbone interact. energy: -0.128 local terms energy: -50.256384 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -10.589 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -0.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -207.945173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.945173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.945173 (E_RNA) where: Base-Base interactions energy: -126.946 where: short stacking energy: -76.637 Base-Backbone interact. energy: -0.175 local terms energy: -80.823938 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -22.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -206.282165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.282165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.282165 (E_RNA) where: Base-Base interactions energy: -129.954 where: short stacking energy: -63.913 Base-Backbone interact. energy: -0.447 local terms energy: -75.880851 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -20.342 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: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -178.171648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.171648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.171648 (E_RNA) where: Base-Base interactions energy: -111.242 where: short stacking energy: -62.336 Base-Backbone interact. energy: 0.449 local terms energy: -67.378307 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -12.356 flat angles P-C4'-P energy: -5.848 tors. eta vs tors. theta energy: -15.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -155.558907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.558907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.558907 (E_RNA) where: Base-Base interactions energy: -92.017 where: short stacking energy: -61.571 Base-Backbone interact. energy: -0.052 local terms energy: -63.490325 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -13.229 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -14.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -162.887498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.887498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.887498 (E_RNA) where: Base-Base interactions energy: -98.236 where: short stacking energy: -51.347 Base-Backbone interact. energy: -0.671 local terms energy: -63.979814 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -10.791 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -14.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -94.624329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.624329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.624329 (E_RNA) where: Base-Base interactions energy: -33.477 where: short stacking energy: -32.728 Base-Backbone interact. energy: -0.100 local terms energy: -61.046897 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -13.642 flat angles C4'-P-C4' energy: -13.073 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -4.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -87.170118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.170118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.170118 (E_RNA) where: Base-Base interactions energy: -32.789 where: short stacking energy: -29.148 Base-Backbone interact. energy: -0.136 local terms energy: -54.245021 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -3.321 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: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -90.666792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.666792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.666792 (E_RNA) where: Base-Base interactions energy: -33.210 where: short stacking energy: -29.577 Base-Backbone interact. energy: -0.703 local terms energy: -56.754289 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -5.905 tors. eta vs tors. theta energy: -2.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -76.056746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.056746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.056746 (E_RNA) where: Base-Base interactions energy: -23.337 where: short stacking energy: -23.337 Base-Backbone interact. energy: -0.051 local terms energy: -52.669085 where: bonds (distance) C4'-P energy: -7.959 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -12.498 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -3.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -75.544866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.544866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.544866 (E_RNA) where: Base-Base interactions energy: -22.323 where: short stacking energy: -19.158 Base-Backbone interact. energy: -0.362 local terms energy: -52.859960 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: 1.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -205.304995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.304995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.304995 (E_RNA) where: Base-Base interactions energy: -123.833 where: short stacking energy: -72.897 Base-Backbone interact. energy: -0.002 local terms energy: -81.470514 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -22.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -209.374045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.374045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.374045 (E_RNA) where: Base-Base interactions energy: -137.626 where: short stacking energy: -67.053 Base-Backbone interact. energy: -0.025 local terms energy: -71.723082 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -19.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -157.942202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.942202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.942202 (E_RNA) where: Base-Base interactions energy: -87.130 where: short stacking energy: -56.901 Base-Backbone interact. energy: -0.711 local terms energy: -70.101030 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -13.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -156.086911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.086911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.086911 (E_RNA) where: Base-Base interactions energy: -96.645 where: short stacking energy: -44.515 Base-Backbone interact. energy: -0.648 local terms energy: -58.793794 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -11.030 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -9.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -156.936181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.936181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.936181 (E_RNA) where: Base-Base interactions energy: -84.795 where: short stacking energy: -51.798 Base-Backbone interact. energy: -0.227 local terms energy: -71.913880 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -14.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -95.918080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.918080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.918080 (E_RNA) where: Base-Base interactions energy: -39.195 where: short stacking energy: -34.699 Base-Backbone interact. energy: -0.118 local terms energy: -56.605402 where: bonds (distance) C4'-P energy: -10.339 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -4.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -135.859738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.859738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.859738 (E_RNA) where: Base-Base interactions energy: -79.526 where: short stacking energy: -42.129 Base-Backbone interact. energy: -0.620 local terms energy: -55.713933 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -8.831 flat angles C4'-P-C4' energy: -11.532 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -10.277 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: 52 Temperature: 1.250000 Total energy: -96.499125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.499125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.499125 (E_RNA) where: Base-Base interactions energy: -43.106 where: short stacking energy: -36.010 Base-Backbone interact. energy: -0.003 local terms energy: -53.390270 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -10.362 flat angles P-C4'-P energy: -6.874 tors. eta vs tors. theta energy: -7.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -92.542981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.542981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.542981 (E_RNA) where: Base-Base interactions energy: -41.773 where: short stacking energy: -28.693 Base-Backbone interact. energy: -0.494 local terms energy: -50.275592 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: -1.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -71.846986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.846986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.846986 (E_RNA) where: Base-Base interactions energy: -23.224 where: short stacking energy: -20.641 Base-Backbone interact. energy: -1.274 local terms energy: -47.348946 where: bonds (distance) C4'-P energy: -8.961 bonds (distance) P-C4' energy: -13.552 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -0.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -199.155455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.155455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.155455 (E_RNA) where: Base-Base interactions energy: -118.189 where: short stacking energy: -69.298 Base-Backbone interact. energy: -0.015 local terms energy: -80.951745 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -21.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -160.159330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.159330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.159330 (E_RNA) where: Base-Base interactions energy: -88.872 where: short stacking energy: -53.188 Base-Backbone interact. energy: -0.075 local terms energy: -71.212704 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -10.934 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: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -214.254191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.254191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.254191 (E_RNA) where: Base-Base interactions energy: -136.840 where: short stacking energy: -67.316 Base-Backbone interact. energy: -0.014 local terms energy: -77.400253 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -19.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -168.897649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.897649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.897649 (E_RNA) where: Base-Base interactions energy: -101.360 where: short stacking energy: -55.617 Base-Backbone interact. energy: -0.657 local terms energy: -66.880337 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -10.035 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: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -165.095846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.095846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.095846 (E_RNA) where: Base-Base interactions energy: -96.018 where: short stacking energy: -49.436 Base-Backbone interact. energy: -1.186 local terms energy: -67.891979 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -10.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -101.941462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.941462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.941462 (E_RNA) where: Base-Base interactions energy: -45.238 where: short stacking energy: -45.238 Base-Backbone interact. energy: -0.192 local terms energy: -56.511265 where: bonds (distance) C4'-P energy: -7.458 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -14.166 flat angles P-C4'-P energy: -8.578 tors. eta vs tors. theta energy: -8.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -107.347748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.347748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.347748 (E_RNA) where: Base-Base interactions energy: -57.851 where: short stacking energy: -24.166 Base-Backbone interact. energy: -0.919 local terms energy: -48.577922 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -9.681 flat angles C4'-P-C4' energy: -11.490 flat angles P-C4'-P energy: -6.996 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: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -91.203771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.203771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.203771 (E_RNA) where: Base-Base interactions energy: -37.306 where: short stacking energy: -29.437 Base-Backbone interact. energy: -0.140 local terms energy: -53.757173 where: bonds (distance) C4'-P energy: -10.919 bonds (distance) P-C4' energy: -11.528 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -5.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -75.612673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.612673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.612673 (E_RNA) where: Base-Base interactions energy: -28.638 where: short stacking energy: -28.324 Base-Backbone interact. energy: -0.135 local terms energy: -46.839630 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -7.933 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: -5.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -81.598084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.598084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.598084 (E_RNA) where: Base-Base interactions energy: -34.867 where: short stacking energy: -32.817 Base-Backbone interact. energy: -0.062 local terms energy: -46.669230 where: bonds (distance) C4'-P energy: -6.767 bonds (distance) P-C4' energy: -10.258 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -6.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -199.640775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.640775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.640775 (E_RNA) where: Base-Base interactions energy: -125.729 where: short stacking energy: -72.510 Base-Backbone interact. energy: -0.076 local terms energy: -73.835392 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -7.152 tors. eta vs tors. theta energy: -20.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -166.377576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.377576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.377576 (E_RNA) where: Base-Base interactions energy: -98.574 where: short stacking energy: -59.413 Base-Backbone interact. energy: -0.027 local terms energy: -67.776627 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -13.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -219.711265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.711265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.711265 (E_RNA) where: Base-Base interactions energy: -142.610 where: short stacking energy: -72.879 Base-Backbone interact. energy: 0.012 local terms energy: -77.113637 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -11.980 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -23.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -188.302483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.302483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.302483 (E_RNA) where: Base-Base interactions energy: -122.401 where: short stacking energy: -58.540 Base-Backbone interact. energy: -0.103 local terms energy: -65.797908 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -7.808 tors. eta vs tors. theta energy: -14.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -159.381671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.381671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.381671 (E_RNA) where: Base-Base interactions energy: -98.716 where: short stacking energy: -60.765 Base-Backbone interact. energy: -2.713 local terms energy: -57.951775 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -9.912 flat angles P-C4'-P energy: -4.722 tors. eta vs tors. theta energy: -13.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -123.437577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.437577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.437577 (E_RNA) where: Base-Base interactions energy: -63.153 where: short stacking energy: -49.858 Base-Backbone interact. energy: -0.020 local terms energy: -60.264144 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -11.418 flat angles P-C4'-P energy: -7.386 tors. eta vs tors. theta energy: -10.337 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: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -95.025830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.025830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.025830 (E_RNA) where: Base-Base interactions energy: -36.892 where: short stacking energy: -35.007 Base-Backbone interact. energy: -0.019 local terms energy: -58.115246 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -10.196 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -8.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -87.369856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.369856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.369856 (E_RNA) where: Base-Base interactions energy: -43.656 where: short stacking energy: -35.363 Base-Backbone interact. energy: -0.083 local terms energy: -43.630152 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -10.825 flat angles C4'-P-C4' energy: -7.835 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -3.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -93.087614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.087614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.087614 (E_RNA) where: Base-Base interactions energy: -35.662 where: short stacking energy: -25.539 Base-Backbone interact. energy: 0.255 local terms energy: -57.680765 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -5.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -82.590708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.590708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.590708 (E_RNA) where: Base-Base interactions energy: -33.307 where: short stacking energy: -30.344 Base-Backbone interact. energy: 0.918 local terms energy: -50.201337 where: bonds (distance) C4'-P energy: -10.940 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: -4.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -209.843368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.843368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.843368 (E_RNA) where: Base-Base interactions energy: -128.605 where: short stacking energy: -75.643 Base-Backbone interact. energy: -0.009 local terms energy: -81.229774 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -19.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -218.422229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.422229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.422229 (E_RNA) where: Base-Base interactions energy: -142.782 where: short stacking energy: -71.947 Base-Backbone interact. energy: -0.062 local terms energy: -75.577928 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -9.278 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -23.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -162.531232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.531232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.531232 (E_RNA) where: Base-Base interactions energy: -96.429 where: short stacking energy: -54.606 Base-Backbone interact. energy: -0.453 local terms energy: -65.649762 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -11.919 flat angles C4'-P-C4' energy: -13.814 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -10.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -175.637810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.637810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.637810 (E_RNA) where: Base-Base interactions energy: -105.077 where: short stacking energy: -56.818 Base-Backbone interact. energy: -0.179 local terms energy: -70.381830 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -10.639 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -17.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -168.625777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.625777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.625777 (E_RNA) where: Base-Base interactions energy: -102.719 where: short stacking energy: -55.492 Base-Backbone interact. energy: -0.011 local terms energy: -65.895798 where: bonds (distance) C4'-P energy: -10.655 bonds (distance) P-C4' energy: -13.320 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -16.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -93.026193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.026193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.026193 (E_RNA) where: Base-Base interactions energy: -42.015 where: short stacking energy: -25.907 Base-Backbone interact. energy: -1.285 local terms energy: -49.726344 where: bonds (distance) C4'-P energy: -11.453 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -7.043 tors. eta vs tors. theta energy: 1.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -90.875672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.875672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.875672 (E_RNA) where: Base-Base interactions energy: -49.683 where: short stacking energy: -30.361 Base-Backbone interact. energy: -0.727 local terms energy: -40.465641 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -12.045 flat angles C4'-P-C4' energy: -11.598 flat angles P-C4'-P energy: -3.512 tors. eta vs tors. theta energy: 2.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -83.741512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.741512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.741512 (E_RNA) where: Base-Base interactions energy: -34.053 where: short stacking energy: -34.000 Base-Backbone interact. energy: -0.140 local terms energy: -49.548987 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -9.199 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: -4.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -82.012470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.012470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.012470 (E_RNA) where: Base-Base interactions energy: -30.687 where: short stacking energy: -30.687 Base-Backbone interact. energy: -0.918 local terms energy: -50.407476 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -0.873 tors. eta vs tors. theta energy: -6.412 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: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -77.858155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.858155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.858155 (E_RNA) where: Base-Base interactions energy: -27.842 where: short stacking energy: -26.188 Base-Backbone interact. energy: -0.113 local terms energy: -49.903115 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -12.362 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -4.462 tors. eta vs tors. theta energy: -2.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -224.006251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.006251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.006251 (E_RNA) where: Base-Base interactions energy: -144.000 where: short stacking energy: -72.361 Base-Backbone interact. energy: -0.004 local terms energy: -80.002730 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -21.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -207.072179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.072179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.072179 (E_RNA) where: Base-Base interactions energy: -128.787 where: short stacking energy: -69.376 Base-Backbone interact. energy: -0.001 local terms energy: -78.284412 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -20.340 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: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -172.110399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.110399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.110399 (E_RNA) where: Base-Base interactions energy: -102.703 where: short stacking energy: -62.163 Base-Backbone interact. energy: -0.691 local terms energy: -68.716148 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -11.794 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -14.658 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: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -171.240134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.240134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.240134 (E_RNA) where: Base-Base interactions energy: -103.175 where: short stacking energy: -53.075 Base-Backbone interact. energy: -0.402 local terms energy: -67.663069 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -3.761 tors. eta vs tors. theta energy: -15.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -177.134199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.134199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.134199 (E_RNA) where: Base-Base interactions energy: -109.820 where: short stacking energy: -47.641 Base-Backbone interact. energy: -0.459 local terms energy: -66.855559 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: -15.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -95.538255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.538255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.538255 (E_RNA) where: Base-Base interactions energy: -42.248 where: short stacking energy: -35.284 Base-Backbone interact. energy: -0.250 local terms energy: -53.040362 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -2.689 tors. eta vs tors. theta energy: -4.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -113.097990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.097990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.097990 (E_RNA) where: Base-Base interactions energy: -58.585 where: short stacking energy: -29.948 Base-Backbone interact. energy: -0.094 local terms energy: -54.419343 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: 0.508 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: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -92.317924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.317924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.317924 (E_RNA) where: Base-Base interactions energy: -41.526 where: short stacking energy: -28.576 Base-Backbone interact. energy: -0.395 local terms energy: -50.396234 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -11.480 flat angles C4'-P-C4' energy: -10.062 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -6.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -96.101250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.101250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.101250 (E_RNA) where: Base-Base interactions energy: -42.550 where: short stacking energy: -32.785 Base-Backbone interact. energy: -0.532 local terms energy: -53.018563 where: bonds (distance) C4'-P energy: -10.215 bonds (distance) P-C4' energy: -12.922 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -5.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -75.514852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.514852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.514852 (E_RNA) where: Base-Base interactions energy: -29.217 where: short stacking energy: -28.581 Base-Backbone interact. energy: -0.035 local terms energy: -46.263400 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -13.336 flat angles C4'-P-C4' energy: -7.178 flat angles P-C4'-P energy: -7.419 tors. eta vs tors. theta energy: -4.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -219.973649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.973649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.973649 (E_RNA) where: Base-Base interactions energy: -141.856 where: short stacking energy: -72.813 Base-Backbone interact. energy: -0.000 local terms energy: -78.117400 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -21.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -197.564014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.564014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.564014 (E_RNA) where: Base-Base interactions energy: -117.810 where: short stacking energy: -62.367 Base-Backbone interact. energy: -0.041 local terms energy: -79.712589 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -20.941 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: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -169.477156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.477156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.477156 (E_RNA) where: Base-Base interactions energy: -93.405 where: short stacking energy: -61.150 Base-Backbone interact. energy: -0.942 local terms energy: -75.130589 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -14.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -158.598093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.598093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.598093 (E_RNA) where: Base-Base interactions energy: -87.027 where: short stacking energy: -47.301 Base-Backbone interact. energy: -0.004 local terms energy: -71.567766 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -13.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -182.829138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.829138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.829138 (E_RNA) where: Base-Base interactions energy: -117.833 where: short stacking energy: -66.324 Base-Backbone interact. energy: -0.232 local terms energy: -64.763717 where: bonds (distance) C4'-P energy: -10.923 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -12.903 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -15.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -119.294221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.294221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.294221 (E_RNA) where: Base-Base interactions energy: -71.766 where: short stacking energy: -33.604 Base-Backbone interact. energy: -0.379 local terms energy: -47.148545 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -10.928 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -5.902 tors. eta vs tors. theta energy: -4.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -98.377161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.377161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.377161 (E_RNA) where: Base-Base interactions energy: -42.386 where: short stacking energy: -39.145 Base-Backbone interact. energy: -0.006 local terms energy: -55.985197 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -12.596 flat angles C4'-P-C4' energy: -12.388 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -10.050 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: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -91.582334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.582334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.582334 (E_RNA) where: Base-Base interactions energy: -40.624 where: short stacking energy: -30.687 Base-Backbone interact. energy: -0.355 local terms energy: -50.603177 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -9.490 flat angles P-C4'-P energy: -5.400 tors. eta vs tors. theta energy: -4.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -89.400006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.400006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.400006 (E_RNA) where: Base-Base interactions energy: -40.393 where: short stacking energy: -35.171 Base-Backbone interact. energy: -0.461 local terms energy: -48.546583 where: bonds (distance) C4'-P energy: -8.846 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: 1.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -87.062404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.062404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.062404 (E_RNA) where: Base-Base interactions energy: -28.907 where: short stacking energy: -28.907 Base-Backbone interact. energy: -0.044 local terms energy: -58.111640 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -13.752 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -6.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -220.558101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.558101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.558101 (E_RNA) where: Base-Base interactions energy: -139.290 where: short stacking energy: -75.689 Base-Backbone interact. energy: -0.048 local terms energy: -81.220083 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -21.734 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: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -195.906454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.906454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.906454 (E_RNA) where: Base-Base interactions energy: -117.816 where: short stacking energy: -61.062 Base-Backbone interact. energy: 0.066 local terms energy: -78.156592 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -19.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -174.402661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.402661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.402661 (E_RNA) where: Base-Base interactions energy: -103.469 where: short stacking energy: -54.899 Base-Backbone interact. energy: -0.056 local terms energy: -70.877060 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -9.393 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -17.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -159.217407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.217407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.217407 (E_RNA) where: Base-Base interactions energy: -90.248 where: short stacking energy: -41.307 Base-Backbone interact. energy: -0.006 local terms energy: -68.963527 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -8.266 tors. eta vs tors. theta energy: -12.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -172.917368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.917368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.917368 (E_RNA) where: Base-Base interactions energy: -109.592 where: short stacking energy: -50.932 Base-Backbone interact. energy: 0.447 local terms energy: -63.771521 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -6.882 tors. eta vs tors. theta energy: -11.656 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: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -105.937065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.937065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.937065 (E_RNA) where: Base-Base interactions energy: -69.817 where: short stacking energy: -38.979 Base-Backbone interact. energy: -0.320 local terms energy: -35.800539 where: bonds (distance) C4'-P energy: -7.231 bonds (distance) P-C4' energy: -7.262 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -2.613 tors. eta vs tors. theta energy: -5.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -89.107176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.107176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.107176 (E_RNA) where: Base-Base interactions energy: -33.404 where: short stacking energy: -33.404 Base-Backbone interact. energy: 0.053 local terms energy: -55.755720 where: bonds (distance) C4'-P energy: -12.056 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -12.851 flat angles P-C4'-P energy: -7.071 tors. eta vs tors. theta energy: -9.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -95.814767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.814767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.814767 (E_RNA) where: Base-Base interactions energy: -31.606 where: short stacking energy: -28.161 Base-Backbone interact. energy: -0.036 local terms energy: -64.172325 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -9.393 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: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -85.275254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.275254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.275254 (E_RNA) where: Base-Base interactions energy: -34.981 where: short stacking energy: -34.981 Base-Backbone interact. energy: -0.182 local terms energy: -50.111784 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -12.215 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -0.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -79.331276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.331276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.331276 (E_RNA) where: Base-Base interactions energy: -41.029 where: short stacking energy: -41.029 Base-Backbone interact. energy: 3.078 local terms energy: -41.379703 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -12.990 flat angles C4'-P-C4' energy: -5.887 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -1.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -203.745653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.745653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.745653 (E_RNA) where: Base-Base interactions energy: -127.510 where: short stacking energy: -62.385 Base-Backbone interact. energy: 0.607 local terms energy: -76.842985 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -18.135 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: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -200.044676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.044676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.044676 (E_RNA) where: Base-Base interactions energy: -115.910 where: short stacking energy: -64.905 Base-Backbone interact. energy: -1.955 local terms energy: -82.178989 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -22.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -216.973326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.973326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.973326 (E_RNA) where: Base-Base interactions energy: -138.032 where: short stacking energy: -65.614 Base-Backbone interact. energy: -0.133 local terms energy: -78.808854 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -21.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -156.223925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.223925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.223925 (E_RNA) where: Base-Base interactions energy: -102.288 where: short stacking energy: -32.316 Base-Backbone interact. energy: -0.538 local terms energy: -53.397892 where: bonds (distance) C4'-P energy: -11.159 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -10.532 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -4.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -154.858466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.858466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.858466 (E_RNA) where: Base-Base interactions energy: -89.231 where: short stacking energy: -49.955 Base-Backbone interact. energy: -0.132 local terms energy: -65.495420 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -11.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -100.037117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.037117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.037117 (E_RNA) where: Base-Base interactions energy: -43.400 where: short stacking energy: -43.400 Base-Backbone interact. energy: -0.117 local terms energy: -56.519818 where: bonds (distance) C4'-P energy: -6.626 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -11.626 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -10.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -97.544337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.544337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.544337 (E_RNA) where: Base-Base interactions energy: -43.944 where: short stacking energy: -33.507 Base-Backbone interact. energy: -0.093 local terms energy: -53.506921 where: bonds (distance) C4'-P energy: -10.989 bonds (distance) P-C4' energy: -13.572 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -4.625 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: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -88.301227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.301227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.301227 (E_RNA) where: Base-Base interactions energy: -34.755 where: short stacking energy: -21.689 Base-Backbone interact. energy: 0.808 local terms energy: -54.354451 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: 2.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -112.714722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.714722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.714722 (E_RNA) where: Base-Base interactions energy: -59.090 where: short stacking energy: -28.978 Base-Backbone interact. energy: -0.406 local terms energy: -53.219066 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -3.274 tors. eta vs tors. theta energy: -6.280 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: 59 Temperature: 1.350000 Total energy: -75.763175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.763175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.763175 (E_RNA) where: Base-Base interactions energy: -38.269 where: short stacking energy: -35.037 Base-Backbone interact. energy: -0.110 local terms energy: -37.383599 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -8.692 flat angles C4'-P-C4' energy: -13.354 flat angles P-C4'-P energy: 2.799 tors. eta vs tors. theta energy: -4.075 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: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -213.313790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.313790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.313790 (E_RNA) where: Base-Base interactions energy: -136.658 where: short stacking energy: -72.277 Base-Backbone interact. energy: -0.465 local terms energy: -76.191252 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -19.985 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: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -185.718851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.718851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.718851 (E_RNA) where: Base-Base interactions energy: -114.744 where: short stacking energy: -66.986 Base-Backbone interact. energy: -1.930 local terms energy: -69.045001 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -9.943 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -19.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -211.056151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.056151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.056151 (E_RNA) where: Base-Base interactions energy: -132.913 where: short stacking energy: -67.151 Base-Backbone interact. energy: -0.494 local terms energy: -77.649471 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -19.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -168.166974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.166974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.166974 (E_RNA) where: Base-Base interactions energy: -105.920 where: short stacking energy: -56.405 Base-Backbone interact. energy: -0.223 local terms energy: -62.024643 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -12.476 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: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -149.896462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.896462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.896462 (E_RNA) where: Base-Base interactions energy: -90.613 where: short stacking energy: -33.446 Base-Backbone interact. energy: -0.152 local terms energy: -59.130890 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -5.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -101.086560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.086560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.086560 (E_RNA) where: Base-Base interactions energy: -41.105 where: short stacking energy: -38.476 Base-Backbone interact. energy: -0.030 local terms energy: -59.951978 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -13.258 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -8.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -94.704262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.704262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.704262 (E_RNA) where: Base-Base interactions energy: -42.695 where: short stacking energy: -33.094 Base-Backbone interact. energy: 0.372 local terms energy: -52.381116 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -13.112 flat angles P-C4'-P energy: -3.873 tors. eta vs tors. theta energy: -4.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -84.942009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.942009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.942009 (E_RNA) where: Base-Base interactions energy: -37.465 where: short stacking energy: -32.078 Base-Backbone interact. energy: -0.151 local terms energy: -47.325792 where: bonds (distance) C4'-P energy: -12.523 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -10.901 flat angles P-C4'-P energy: -5.345 tors. eta vs tors. theta energy: -2.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -115.833482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.833482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.833482 (E_RNA) where: Base-Base interactions energy: -70.335 where: short stacking energy: -33.598 Base-Backbone interact. energy: -0.176 local terms energy: -45.322660 where: bonds (distance) C4'-P energy: -11.688 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -11.921 flat angles P-C4'-P energy: -1.180 tors. eta vs tors. theta energy: -6.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -78.022459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.022459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.022459 (E_RNA) where: Base-Base interactions energy: -33.668 where: short stacking energy: -22.413 Base-Backbone interact. energy: -0.497 local terms energy: -43.857236 where: bonds (distance) C4'-P energy: -10.551 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -5.760 tors. eta vs tors. theta energy: 1.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -221.331265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.331265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.331265 (E_RNA) where: Base-Base interactions energy: -142.262 where: short stacking energy: -73.124 Base-Backbone interact. energy: -0.019 local terms energy: -79.049995 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -20.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -215.129144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.129144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.129144 (E_RNA) where: Base-Base interactions energy: -136.381 where: short stacking energy: -63.955 Base-Backbone interact. energy: -0.163 local terms energy: -78.585069 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -13.533 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -18.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -168.760696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.760696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.760696 (E_RNA) where: Base-Base interactions energy: -102.726 where: short stacking energy: -53.937 Base-Backbone interact. energy: -0.084 local terms energy: -65.951155 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -11.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -162.351105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.351105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.351105 (E_RNA) where: Base-Base interactions energy: -89.295 where: short stacking energy: -49.647 Base-Backbone interact. energy: -0.845 local terms energy: -72.211260 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -12.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -170.404394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.404394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.404394 (E_RNA) where: Base-Base interactions energy: -106.684 where: short stacking energy: -47.057 Base-Backbone interact. energy: -1.482 local terms energy: -62.238195 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -9.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -95.104390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.104390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.104390 (E_RNA) where: Base-Base interactions energy: -38.378 where: short stacking energy: -36.681 Base-Backbone interact. energy: -1.063 local terms energy: -55.664004 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -6.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -121.714071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.714071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.714071 (E_RNA) where: Base-Base interactions energy: -69.345 where: short stacking energy: -42.816 Base-Backbone interact. energy: -0.209 local terms energy: -52.160495 where: bonds (distance) C4'-P energy: -11.485 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -1.679 tors. eta vs tors. theta energy: -7.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -95.118053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.118053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.118053 (E_RNA) where: Base-Base interactions energy: -39.473 where: short stacking energy: -29.050 Base-Backbone interact. energy: -0.392 local terms energy: -55.252973 where: bonds (distance) C4'-P energy: -10.625 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -5.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -79.518446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.518446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.518446 (E_RNA) where: Base-Base interactions energy: -32.793 where: short stacking energy: -28.574 Base-Backbone interact. energy: -0.212 local terms energy: -46.513247 where: bonds (distance) C4'-P energy: -10.699 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -12.978 flat angles P-C4'-P energy: -4.099 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: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -79.174622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.174622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.174622 (E_RNA) where: Base-Base interactions energy: -34.576 where: short stacking energy: -32.305 Base-Backbone interact. energy: 0.364 local terms energy: -44.962369 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -5.354 tors. eta vs tors. theta energy: -0.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -219.126377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.126377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.126377 (E_RNA) where: Base-Base interactions energy: -141.143 where: short stacking energy: -65.021 Base-Backbone interact. energy: -0.084 local terms energy: -77.899696 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -19.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -215.692790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.692790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.692790 (E_RNA) where: Base-Base interactions energy: -135.615 where: short stacking energy: -69.461 Base-Backbone interact. energy: -0.007 local terms energy: -80.070307 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -20.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -170.173654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.173654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.173654 (E_RNA) where: Base-Base interactions energy: -99.923 where: short stacking energy: -65.274 Base-Backbone interact. energy: -0.333 local terms energy: -69.917496 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -15.717 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: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -170.059939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.059939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.059939 (E_RNA) where: Base-Base interactions energy: -103.552 where: short stacking energy: -51.653 Base-Backbone interact. energy: -0.235 local terms energy: -66.273146 where: bonds (distance) C4'-P energy: -12.019 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -10.737 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: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -161.458351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.458351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.458351 (E_RNA) where: Base-Base interactions energy: -100.596 where: short stacking energy: -52.639 Base-Backbone interact. energy: -0.051 local terms energy: -60.810459 where: bonds (distance) C4'-P energy: -9.979 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -4.441 tors. eta vs tors. theta energy: -13.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -106.588579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.588579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.588579 (E_RNA) where: Base-Base interactions energy: -58.228 where: short stacking energy: -39.220 Base-Backbone interact. energy: -1.261 local terms energy: -47.100229 where: bonds (distance) C4'-P energy: -10.907 bonds (distance) P-C4' energy: -11.586 flat angles C4'-P-C4' energy: -10.460 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -3.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -100.656266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.656266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.656266 (E_RNA) where: Base-Base interactions energy: -51.506 where: short stacking energy: -40.737 Base-Backbone interact. energy: -0.237 local terms energy: -48.912695 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -13.469 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -2.190 tors. eta vs tors. theta energy: -4.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -87.480162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.480162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.480162 (E_RNA) where: Base-Base interactions energy: -33.895 where: short stacking energy: -28.642 Base-Backbone interact. energy: -0.156 local terms energy: -53.429144 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -1.109 tors. eta vs tors. theta energy: -2.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -94.264216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.264216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.264216 (E_RNA) where: Base-Base interactions energy: -38.764 where: short stacking energy: -36.440 Base-Backbone interact. energy: -0.056 local terms energy: -55.443670 where: bonds (distance) C4'-P energy: -10.928 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -5.061 tors. eta vs tors. theta energy: -6.945 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: 62 Temperature: 1.350000 Total energy: -90.108113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.108113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.108113 (E_RNA) where: Base-Base interactions energy: -35.798 where: short stacking energy: -29.733 Base-Backbone interact. energy: -0.248 local terms energy: -54.061902 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -11.612 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -2.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -223.335604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.335604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.335604 (E_RNA) where: Base-Base interactions energy: -142.998 where: short stacking energy: -72.044 Base-Backbone interact. energy: -0.038 local terms energy: -80.298809 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -21.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -201.535867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.535867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.535867 (E_RNA) where: Base-Base interactions energy: -124.867 where: short stacking energy: -65.725 Base-Backbone interact. energy: -0.036 local terms energy: -76.633380 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -20.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -173.782957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.782957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.782957 (E_RNA) where: Base-Base interactions energy: -101.917 where: short stacking energy: -63.657 Base-Backbone interact. energy: -2.436 local terms energy: -69.429605 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -14.253 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: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -159.274746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.274746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.274746 (E_RNA) where: Base-Base interactions energy: -93.943 where: short stacking energy: -47.256 Base-Backbone interact. energy: -0.240 local terms energy: -65.092057 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -8.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -166.734430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.734430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.734430 (E_RNA) where: Base-Base interactions energy: -96.003 where: short stacking energy: -56.631 Base-Backbone interact. energy: -0.350 local terms energy: -70.381101 where: bonds (distance) C4'-P energy: -11.063 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -13.514 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: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -93.190021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.190021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.190021 (E_RNA) where: Base-Base interactions energy: -30.505 where: short stacking energy: -27.954 Base-Backbone interact. energy: -0.212 local terms energy: -62.473036 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -6.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -91.246088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.246088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.246088 (E_RNA) where: Base-Base interactions energy: -39.593 where: short stacking energy: -28.666 Base-Backbone interact. energy: -0.820 local terms energy: -50.833758 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -0.624 tors. eta vs tors. theta energy: -4.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -81.972225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.972225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.972225 (E_RNA) where: Base-Base interactions energy: -31.084 where: short stacking energy: -27.595 Base-Backbone interact. energy: -0.432 local terms energy: -50.456942 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -9.506 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -2.138 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: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -84.146118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.146118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.146118 (E_RNA) where: Base-Base interactions energy: -25.530 where: short stacking energy: -25.530 Base-Backbone interact. energy: -0.121 local terms energy: -58.495226 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -3.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -77.354433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.354433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.354433 (E_RNA) where: Base-Base interactions energy: -33.205 where: short stacking energy: -32.230 Base-Backbone interact. energy: -0.152 local terms energy: -43.996859 where: bonds (distance) C4'-P energy: -7.607 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -11.329 flat angles P-C4'-P energy: -6.460 tors. eta vs tors. theta energy: -3.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -221.805333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.805333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.805333 (E_RNA) where: Base-Base interactions energy: -140.545 where: short stacking energy: -67.659 Base-Backbone interact. energy: -1.844 local terms energy: -79.415733 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -20.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -208.663371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.663371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.663371 (E_RNA) where: Base-Base interactions energy: -133.780 where: short stacking energy: -63.022 Base-Backbone interact. energy: -0.784 local terms energy: -74.099185 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: -19.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -160.686561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.686561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.686561 (E_RNA) where: Base-Base interactions energy: -94.006 where: short stacking energy: -54.148 Base-Backbone interact. energy: -1.187 local terms energy: -65.493968 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -5.190 tors. eta vs tors. theta energy: -14.396 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: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -162.296429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.296429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.296429 (E_RNA) where: Base-Base interactions energy: -95.647 where: short stacking energy: -48.237 Base-Backbone interact. energy: -1.208 local terms energy: -65.441166 where: bonds (distance) C4'-P energy: -11.231 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -10.631 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: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -163.697075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.697075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.697075 (E_RNA) where: Base-Base interactions energy: -98.971 where: short stacking energy: -44.503 Base-Backbone interact. energy: -1.010 local terms energy: -63.715378 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -11.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -90.829091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.829091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.829091 (E_RNA) where: Base-Base interactions energy: -39.466 where: short stacking energy: -33.766 Base-Backbone interact. energy: -0.189 local terms energy: -51.174024 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -9.530 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -4.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -99.386911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.386911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.386911 (E_RNA) where: Base-Base interactions energy: -37.320 where: short stacking energy: -32.145 Base-Backbone interact. energy: -0.066 local terms energy: -62.001339 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -14.148 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -7.071 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: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -103.275400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.275400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.275400 (E_RNA) where: Base-Base interactions energy: -53.045 where: short stacking energy: -32.045 Base-Backbone interact. energy: -0.209 local terms energy: -50.021169 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -11.309 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -2.273 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: 64 Temperature: 1.300000 Total energy: -85.564631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.564631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.564631 (E_RNA) where: Base-Base interactions energy: -39.730 where: short stacking energy: -38.732 Base-Backbone interact. energy: -0.412 local terms energy: -45.422350 where: bonds (distance) C4'-P energy: -9.587 bonds (distance) P-C4' energy: -10.316 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -3.761 tors. eta vs tors. theta energy: -5.715 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: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -81.970550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.970550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.970550 (E_RNA) where: Base-Base interactions energy: -29.257 where: short stacking energy: -29.257 Base-Backbone interact. energy: 0.267 local terms energy: -52.980183 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -11.163 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -2.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -228.268840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.268840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.268840 (E_RNA) where: Base-Base interactions energy: -145.651 where: short stacking energy: -74.474 Base-Backbone interact. energy: -0.492 local terms energy: -82.125479 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -22.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -207.342066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.342066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.342066 (E_RNA) where: Base-Base interactions energy: -129.550 where: short stacking energy: -68.753 Base-Backbone interact. energy: -0.020 local terms energy: -77.771718 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -7.454 tors. eta vs tors. theta energy: -21.436 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: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -158.342628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.342628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.342628 (E_RNA) where: Base-Base interactions energy: -94.564 where: short stacking energy: -59.970 Base-Backbone interact. energy: -0.061 local terms energy: -63.717920 where: bonds (distance) C4'-P energy: -10.870 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -13.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -169.779898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.779898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.779898 (E_RNA) where: Base-Base interactions energy: -101.205 where: short stacking energy: -47.235 Base-Backbone interact. energy: -0.196 local terms energy: -68.378625 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -12.773 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -16.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -162.926385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.926385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.926385 (E_RNA) where: Base-Base interactions energy: -94.956 where: short stacking energy: -53.287 Base-Backbone interact. energy: -0.018 local terms energy: -67.952852 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -11.796 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -14.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -92.050160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.050160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.050160 (E_RNA) where: Base-Base interactions energy: -35.032 where: short stacking energy: -35.286 Base-Backbone interact. energy: 0.442 local terms energy: -57.460332 where: bonds (distance) C4'-P energy: -12.405 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -9.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -85.765032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.765032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.765032 (E_RNA) where: Base-Base interactions energy: -34.744 where: short stacking energy: -34.744 Base-Backbone interact. energy: -0.020 local terms energy: -51.000432 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -7.411 flat angles P-C4'-P energy: -6.219 tors. eta vs tors. theta energy: -6.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -85.834406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.834406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.834406 (E_RNA) where: Base-Base interactions energy: -34.357 where: short stacking energy: -27.644 Base-Backbone interact. energy: -0.402 local terms energy: -51.075640 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -12.088 flat angles P-C4'-P energy: -3.002 tors. eta vs tors. theta energy: -6.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -77.241722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.241722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.241722 (E_RNA) where: Base-Base interactions energy: -22.842 where: short stacking energy: -22.842 Base-Backbone interact. energy: -0.159 local terms energy: -54.241238 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -5.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -78.305030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.305030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.305030 (E_RNA) where: Base-Base interactions energy: -26.107 where: short stacking energy: -24.396 Base-Backbone interact. energy: -0.069 local terms energy: -52.129030 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -5.996 tors. eta vs tors. theta energy: -3.502 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: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -197.053680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.053680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.053680 (E_RNA) where: Base-Base interactions energy: -126.222 where: short stacking energy: -58.721 Base-Backbone interact. energy: -0.040 local terms energy: -70.792297 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -13.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -219.749860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.749860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.749860 (E_RNA) where: Base-Base interactions energy: -141.678 where: short stacking energy: -68.913 Base-Backbone interact. energy: -0.001 local terms energy: -78.070658 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -19.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -177.766068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.766068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.766068 (E_RNA) where: Base-Base interactions energy: -104.147 where: short stacking energy: -58.649 Base-Backbone interact. energy: -0.000 local terms energy: -73.618869 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -16.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -155.641670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.641670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.641670 (E_RNA) where: Base-Base interactions energy: -86.634 where: short stacking energy: -49.899 Base-Backbone interact. energy: 0.188 local terms energy: -69.195674 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -6.890 tors. eta vs tors. theta energy: -14.331 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: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -117.860556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.860556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.860556 (E_RNA) where: Base-Base interactions energy: -58.016 where: short stacking energy: -44.191 Base-Backbone interact. energy: -0.058 local terms energy: -59.786933 where: bonds (distance) C4'-P energy: -10.803 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -7.451 tors. eta vs tors. theta energy: -10.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -149.818903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.818903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.818903 (E_RNA) where: Base-Base interactions energy: -87.801 where: short stacking energy: -46.534 Base-Backbone interact. energy: -0.227 local terms energy: -61.790384 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -14.301 flat angles C4'-P-C4' energy: -8.640 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -13.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -91.216084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.216084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.216084 (E_RNA) where: Base-Base interactions energy: -36.905 where: short stacking energy: -36.905 Base-Backbone interact. energy: -0.044 local terms energy: -54.266987 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -14.086 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -1.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -98.212712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.212712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.212712 (E_RNA) where: Base-Base interactions energy: -39.550 where: short stacking energy: -39.550 Base-Backbone interact. energy: -0.173 local terms energy: -58.490137 where: bonds (distance) C4'-P energy: -9.939 bonds (distance) P-C4' energy: -12.690 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -11.103 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: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -83.148216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.148216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.148216 (E_RNA) where: Base-Base interactions energy: -44.479 where: short stacking energy: -32.917 Base-Backbone interact. energy: -0.818 local terms energy: -37.850479 where: bonds (distance) C4'-P energy: -10.137 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -5.491 flat angles P-C4'-P energy: -4.544 tors. eta vs tors. theta energy: -3.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -79.701491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.701491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.701491 (E_RNA) where: Base-Base interactions energy: -28.525 where: short stacking energy: -26.362 Base-Backbone interact. energy: 0.691 local terms energy: -51.868138 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -11.889 flat angles C4'-P-C4' energy: -12.694 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -2.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -214.507984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.507984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.507984 (E_RNA) where: Base-Base interactions energy: -133.900 where: short stacking energy: -63.087 Base-Backbone interact. energy: -0.055 local terms energy: -80.552411 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -20.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -226.621258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.621258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.621258 (E_RNA) where: Base-Base interactions energy: -146.213 where: short stacking energy: -69.484 Base-Backbone interact. energy: -1.196 local terms energy: -79.211868 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -19.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -173.758251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.758251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.758251 (E_RNA) where: Base-Base interactions energy: -106.702 where: short stacking energy: -51.966 Base-Backbone interact. energy: -0.541 local terms energy: -66.515405 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -11.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -122.900247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.900247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.900247 (E_RNA) where: Base-Base interactions energy: -61.588 where: short stacking energy: -38.540 Base-Backbone interact. energy: 0.935 local terms energy: -62.247132 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -4.293 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: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -144.552714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.552714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.552714 (E_RNA) where: Base-Base interactions energy: -88.670 where: short stacking energy: -43.932 Base-Backbone interact. energy: -0.094 local terms energy: -55.788431 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -6.863 tors. eta vs tors. theta energy: -4.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -92.025520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.025520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.025520 (E_RNA) where: Base-Base interactions energy: -33.172 where: short stacking energy: -33.172 Base-Backbone interact. energy: 0.826 local terms energy: -59.679297 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -8.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -143.065407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.065407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.065407 (E_RNA) where: Base-Base interactions energy: -83.301 where: short stacking energy: -48.366 Base-Backbone interact. energy: -0.069 local terms energy: -59.694783 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -12.538 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -9.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -81.851645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.851645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.851645 (E_RNA) where: Base-Base interactions energy: -30.132 where: short stacking energy: -30.132 Base-Backbone interact. energy: -0.022 local terms energy: -51.696999 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -4.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -85.339969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.339969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.339969 (E_RNA) where: Base-Base interactions energy: -41.710 where: short stacking energy: -35.334 Base-Backbone interact. energy: 0.480 local terms energy: -44.110083 where: bonds (distance) C4'-P energy: -10.050 bonds (distance) P-C4' energy: -11.864 flat angles C4'-P-C4' energy: -10.335 flat angles P-C4'-P energy: -4.649 tors. eta vs tors. theta energy: -7.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -83.955128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.955128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.955128 (E_RNA) where: Base-Base interactions energy: -38.706 where: short stacking energy: -25.012 Base-Backbone interact. energy: -0.080 local terms energy: -45.169871 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -7.979 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: 1.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -221.624914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.624914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.624914 (E_RNA) where: Base-Base interactions energy: -142.707 where: short stacking energy: -76.325 Base-Backbone interact. energy: -0.008 local terms energy: -78.910016 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -23.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -210.459626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.459626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.459626 (E_RNA) where: Base-Base interactions energy: -134.750 where: short stacking energy: -68.899 Base-Backbone interact. energy: -1.046 local terms energy: -74.663245 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -13.342 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -20.271 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: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -207.633839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.633839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.633839 (E_RNA) where: Base-Base interactions energy: -132.199 where: short stacking energy: -67.821 Base-Backbone interact. energy: -0.588 local terms energy: -74.847029 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -7.194 tors. eta vs tors. theta energy: -19.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -143.685328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.685328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.685328 (E_RNA) where: Base-Base interactions energy: -91.316 where: short stacking energy: -42.885 Base-Backbone interact. energy: -0.638 local terms energy: -51.731349 where: bonds (distance) C4'-P energy: -11.748 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -12.240 flat angles P-C4'-P energy: -6.942 tors. eta vs tors. theta energy: -7.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -138.808547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.808547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.808547 (E_RNA) where: Base-Base interactions energy: -82.102 where: short stacking energy: -40.996 Base-Backbone interact. energy: -0.204 local terms energy: -56.502606 where: bonds (distance) C4'-P energy: -12.182 bonds (distance) P-C4' energy: -13.158 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -9.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -98.204440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.204440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.204440 (E_RNA) where: Base-Base interactions energy: -46.853 where: short stacking energy: -43.303 Base-Backbone interact. energy: -0.083 local terms energy: -51.268750 where: bonds (distance) C4'-P energy: -7.143 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -4.952 tors. eta vs tors. theta energy: -9.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -151.866130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.866130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.866130 (E_RNA) where: Base-Base interactions energy: -87.894 where: short stacking energy: -52.996 Base-Backbone interact. energy: -0.076 local terms energy: -63.896813 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -10.564 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -13.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -75.879368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.879368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.879368 (E_RNA) where: Base-Base interactions energy: -31.101 where: short stacking energy: -30.388 Base-Backbone interact. energy: 5.717 local terms energy: -50.495621 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -3.718 tors. eta vs tors. theta energy: -2.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -80.212744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.212744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.212744 (E_RNA) where: Base-Base interactions energy: -32.033 where: short stacking energy: -20.652 Base-Backbone interact. energy: -0.260 local terms energy: -47.919149 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -13.003 flat angles C4'-P-C4' energy: -14.218 flat angles P-C4'-P energy: -6.548 tors. eta vs tors. theta energy: 0.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -92.761290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.761290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.761290 (E_RNA) where: Base-Base interactions energy: -33.872 where: short stacking energy: -30.107 Base-Backbone interact. energy: -0.314 local terms energy: -58.575488 where: bonds (distance) C4'-P energy: -10.980 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -10.770 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: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -218.038802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.038802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.038802 (E_RNA) where: Base-Base interactions energy: -134.882 where: short stacking energy: -68.434 Base-Backbone interact. energy: -0.084 local terms energy: -83.072125 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -19.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -208.626056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.626056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.626056 (E_RNA) where: Base-Base interactions energy: -132.770 where: short stacking energy: -66.848 Base-Backbone interact. energy: -0.001 local terms energy: -75.855764 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -18.342 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: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -210.152559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.152559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.152559 (E_RNA) where: Base-Base interactions energy: -133.152 where: short stacking energy: -68.636 Base-Backbone interact. energy: -1.117 local terms energy: -75.883216 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -20.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -179.013440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.013440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.013440 (E_RNA) where: Base-Base interactions energy: -106.386 where: short stacking energy: -55.164 Base-Backbone interact. energy: -0.670 local terms energy: -71.957440 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -15.057 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: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -133.418688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.418688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.418688 (E_RNA) where: Base-Base interactions energy: -68.762 where: short stacking energy: -37.596 Base-Backbone interact. energy: -0.196 local terms energy: -64.460961 where: bonds (distance) C4'-P energy: -12.654 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -10.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -168.669173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.669173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.669173 (E_RNA) where: Base-Base interactions energy: -101.214 where: short stacking energy: -49.325 Base-Backbone interact. energy: 0.058 local terms energy: -67.512484 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -13.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -88.914634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.914634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.914634 (E_RNA) where: Base-Base interactions energy: -34.404 where: short stacking energy: -34.412 Base-Backbone interact. energy: 0.636 local terms energy: -55.145949 where: bonds (distance) C4'-P energy: -11.486 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -9.295 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -6.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -83.360959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.360959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.360959 (E_RNA) where: Base-Base interactions energy: -39.781 where: short stacking energy: -37.051 Base-Backbone interact. energy: -0.476 local terms energy: -43.103859 where: bonds (distance) C4'-P energy: -11.272 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -12.305 flat angles P-C4'-P energy: -2.505 tors. eta vs tors. theta energy: -2.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -77.427776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.427776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.427776 (E_RNA) where: Base-Base interactions energy: -32.623 where: short stacking energy: -22.810 Base-Backbone interact. energy: -0.109 local terms energy: -44.695697 where: bonds (distance) C4'-P energy: -11.399 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -11.672 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: 4.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -74.764492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.764492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.764492 (E_RNA) where: Base-Base interactions energy: -26.503 where: short stacking energy: -26.503 Base-Backbone interact. energy: -0.167 local terms energy: -48.094043 where: bonds (distance) C4'-P energy: -10.278 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: 0.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -210.570017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.570017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.570017 (E_RNA) where: Base-Base interactions energy: -128.376 where: short stacking energy: -73.675 Base-Backbone interact. energy: -0.942 local terms energy: -81.252461 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -24.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -204.931352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.931352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.931352 (E_RNA) where: Base-Base interactions energy: -124.165 where: short stacking energy: -70.420 Base-Backbone interact. energy: -0.083 local terms energy: -80.683341 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -23.415 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: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -205.281496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.281496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.281496 (E_RNA) where: Base-Base interactions energy: -132.785 where: short stacking energy: -59.660 Base-Backbone interact. energy: -0.357 local terms energy: -72.139981 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -16.716 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: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -171.255341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.255341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.255341 (E_RNA) where: Base-Base interactions energy: -100.996 where: short stacking energy: -55.848 Base-Backbone interact. energy: -0.106 local terms energy: -70.152934 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -6.762 tors. eta vs tors. theta energy: -17.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -174.737352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.737352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.737352 (E_RNA) where: Base-Base interactions energy: -106.010 where: short stacking energy: -59.022 Base-Backbone interact. energy: -0.057 local terms energy: -68.671032 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -12.567 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -13.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -151.920653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.920653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.920653 (E_RNA) where: Base-Base interactions energy: -91.419 where: short stacking energy: -46.737 Base-Backbone interact. energy: -0.324 local terms energy: -60.177946 where: bonds (distance) C4'-P energy: -11.474 bonds (distance) P-C4' energy: -11.941 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -9.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -104.688784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.688784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.688784 (E_RNA) where: Base-Base interactions energy: -54.003 where: short stacking energy: -34.573 Base-Backbone interact. energy: -0.204 local terms energy: -50.482090 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: 1.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -80.443415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.443415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.443415 (E_RNA) where: Base-Base interactions energy: -36.924 where: short stacking energy: -36.912 Base-Backbone interact. energy: -0.079 local terms energy: -43.440233 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -9.678 flat angles P-C4'-P energy: -2.724 tors. eta vs tors. theta energy: -3.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -88.055573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.055573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.055573 (E_RNA) where: Base-Base interactions energy: -33.223 where: short stacking energy: -30.979 Base-Backbone interact. energy: -0.219 local terms energy: -54.613151 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -11.916 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -3.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -80.170073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.170073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.170073 (E_RNA) where: Base-Base interactions energy: -32.575 where: short stacking energy: -32.575 Base-Backbone interact. energy: -1.137 local terms energy: -46.458286 where: bonds (distance) C4'-P energy: -8.456 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -7.871 flat angles P-C4'-P energy: -7.013 tors. eta vs tors. theta energy: -9.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -217.991439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.991439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.991439 (E_RNA) where: Base-Base interactions energy: -136.921 where: short stacking energy: -72.585 Base-Backbone interact. energy: -0.048 local terms energy: -81.022267 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -22.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -210.578878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.578878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.578878 (E_RNA) where: Base-Base interactions energy: -136.783 where: short stacking energy: -60.172 Base-Backbone interact. energy: 1.046 local terms energy: -74.841299 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -15.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -206.618110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.618110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.618110 (E_RNA) where: Base-Base interactions energy: -129.418 where: short stacking energy: -69.975 Base-Backbone interact. energy: 0.011 local terms energy: -77.210866 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -20.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -168.461986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.461986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.461986 (E_RNA) where: Base-Base interactions energy: -94.735 where: short stacking energy: -48.150 Base-Backbone interact. energy: -0.637 local terms energy: -73.090397 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -13.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -165.306213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.306213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.306213 (E_RNA) where: Base-Base interactions energy: -105.492 where: short stacking energy: -55.602 Base-Backbone interact. energy: -0.037 local terms energy: -59.777026 where: bonds (distance) C4'-P energy: -10.662 bonds (distance) P-C4' energy: -12.188 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -6.168 tors. eta vs tors. theta energy: -16.492 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: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -127.110244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.110244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.110244 (E_RNA) where: Base-Base interactions energy: -78.354 where: short stacking energy: -44.234 Base-Backbone interact. energy: 1.980 local terms energy: -50.735737 where: bonds (distance) C4'-P energy: -11.328 bonds (distance) P-C4' energy: -12.058 flat angles C4'-P-C4' energy: -10.177 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -8.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -92.319112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.319112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.319112 (E_RNA) where: Base-Base interactions energy: -47.312 where: short stacking energy: -24.490 Base-Backbone interact. energy: 0.464 local terms energy: -45.470882 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -11.713 flat angles C4'-P-C4' energy: -11.436 flat angles P-C4'-P energy: -7.135 tors. eta vs tors. theta energy: -0.578 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: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -86.100317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.100317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.100317 (E_RNA) where: Base-Base interactions energy: -32.095 where: short stacking energy: -31.271 Base-Backbone interact. energy: -0.009 local terms energy: -53.996052 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -8.802 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -7.417 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: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -87.314098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.314098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.314098 (E_RNA) where: Base-Base interactions energy: -30.764 where: short stacking energy: -27.829 Base-Backbone interact. energy: -0.121 local terms energy: -56.429093 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -12.028 flat angles C4'-P-C4' energy: -13.679 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -2.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -85.068794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.068794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.068794 (E_RNA) where: Base-Base interactions energy: -39.142 where: short stacking energy: -35.123 Base-Backbone interact. energy: -0.021 local terms energy: -45.905784 where: bonds (distance) C4'-P energy: -11.176 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -4.958 tors. eta vs tors. theta energy: -1.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -218.817894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.817894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.817894 (E_RNA) where: Base-Base interactions energy: -141.237 where: short stacking energy: -73.730 Base-Backbone interact. energy: -0.068 local terms energy: -77.512161 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -22.746 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: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -210.049304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.049304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.049304 (E_RNA) where: Base-Base interactions energy: -138.478 where: short stacking energy: -73.590 Base-Backbone interact. energy: -0.006 local terms energy: -71.565436 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -15.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -205.266539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.266539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.266539 (E_RNA) where: Base-Base interactions energy: -132.426 where: short stacking energy: -69.973 Base-Backbone interact. energy: 0.511 local terms energy: -73.352067 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -10.344 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -19.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -171.573619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.573619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.573619 (E_RNA) where: Base-Base interactions energy: -107.811 where: short stacking energy: -57.845 Base-Backbone interact. energy: -0.095 local terms energy: -63.667545 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -13.857 flat angles C4'-P-C4' energy: -12.841 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -14.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -150.864360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.864360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.864360 (E_RNA) where: Base-Base interactions energy: -92.129 where: short stacking energy: -60.423 Base-Backbone interact. energy: -0.037 local terms energy: -58.698329 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -8.579 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -3.643 tors. eta vs tors. theta energy: -15.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -145.519736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.519736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.519736 (E_RNA) where: Base-Base interactions energy: -76.705 where: short stacking energy: -43.805 Base-Backbone interact. energy: -0.317 local terms energy: -68.497331 where: bonds (distance) C4'-P energy: -12.137 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -11.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -91.940750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.940750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.940750 (E_RNA) where: Base-Base interactions energy: -45.293 where: short stacking energy: -40.861 Base-Backbone interact. energy: -0.058 local terms energy: -46.589861 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -8.543 flat angles P-C4'-P energy: -4.624 tors. eta vs tors. theta energy: -6.821 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: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -89.541939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.541939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.541939 (E_RNA) where: Base-Base interactions energy: -34.291 where: short stacking energy: -34.291 Base-Backbone interact. energy: -0.026 local terms energy: -55.224816 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -9.746 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -4.823 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: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -85.439554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.439554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.439554 (E_RNA) where: Base-Base interactions energy: -35.742 where: short stacking energy: -35.742 Base-Backbone interact. energy: -0.006 local terms energy: -49.691361 where: bonds (distance) C4'-P energy: -12.402 bonds (distance) P-C4' energy: -10.101 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -2.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -82.970723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.970723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.970723 (E_RNA) where: Base-Base interactions energy: -34.757 where: short stacking energy: -34.757 Base-Backbone interact. energy: -0.844 local terms energy: -47.369748 where: bonds (distance) C4'-P energy: -9.735 bonds (distance) P-C4' energy: -13.596 flat angles C4'-P-C4' energy: -12.132 flat angles P-C4'-P energy: -7.410 tors. eta vs tors. theta energy: -4.498 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: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -222.720509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.720509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.720509 (E_RNA) where: Base-Base interactions energy: -139.452 where: short stacking energy: -71.369 Base-Backbone interact. energy: -0.710 local terms energy: -82.558538 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -22.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -205.600061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.600061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.600061 (E_RNA) where: Base-Base interactions energy: -131.833 where: short stacking energy: -56.679 Base-Backbone interact. energy: -1.044 local terms energy: -72.722442 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -14.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -207.079446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.079446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.079446 (E_RNA) where: Base-Base interactions energy: -130.434 where: short stacking energy: -66.358 Base-Backbone interact. energy: -0.255 local terms energy: -76.390433 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -18.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -148.867619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.867619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.867619 (E_RNA) where: Base-Base interactions energy: -86.423 where: short stacking energy: -43.427 Base-Backbone interact. energy: -0.860 local terms energy: -61.584381 where: bonds (distance) C4'-P energy: -12.054 bonds (distance) P-C4' energy: -11.948 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -10.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -170.962430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.962430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.962430 (E_RNA) where: Base-Base interactions energy: -102.045 where: short stacking energy: -51.231 Base-Backbone interact. energy: -0.004 local terms energy: -68.913431 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -11.456 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -13.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -130.748588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.748588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.748588 (E_RNA) where: Base-Base interactions energy: -69.941 where: short stacking energy: -32.710 Base-Backbone interact. energy: -0.023 local terms energy: -60.784155 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -5.250 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: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -88.307636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.307636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.307636 (E_RNA) where: Base-Base interactions energy: -29.329 where: short stacking energy: -28.573 Base-Backbone interact. energy: -0.046 local terms energy: -58.932922 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -11.276 flat angles C4'-P-C4' energy: -13.599 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -5.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -88.609556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.609556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.609556 (E_RNA) where: Base-Base interactions energy: -31.440 where: short stacking energy: -31.440 Base-Backbone interact. energy: -0.025 local terms energy: -57.144758 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: -7.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -86.472953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.472953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.472953 (E_RNA) where: Base-Base interactions energy: -31.867 where: short stacking energy: -31.867 Base-Backbone interact. energy: -0.267 local terms energy: -54.338833 where: bonds (distance) C4'-P energy: -11.433 bonds (distance) P-C4' energy: -13.587 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -2.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -72.880224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.880224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.880224 (E_RNA) where: Base-Base interactions energy: -23.395 where: short stacking energy: -22.362 Base-Backbone interact. energy: -0.045 local terms energy: -49.439721 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -11.262 flat angles P-C4'-P energy: -9.330 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: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -210.166888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.166888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.166888 (E_RNA) where: Base-Base interactions energy: -135.706 where: short stacking energy: -56.757 Base-Backbone interact. energy: -0.401 local terms energy: -74.060262 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -12.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -217.720623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.720623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.720623 (E_RNA) where: Base-Base interactions energy: -143.387 where: short stacking energy: -70.887 Base-Backbone interact. energy: -0.619 local terms energy: -73.714441 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -12.499 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -20.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -174.137707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.137707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.137707 (E_RNA) where: Base-Base interactions energy: -113.440 where: short stacking energy: -52.143 Base-Backbone interact. energy: -0.303 local terms energy: -60.394803 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -11.040 flat angles C4'-P-C4' energy: -11.956 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -13.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -201.733947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.733947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.733947 (E_RNA) where: Base-Base interactions energy: -127.181 where: short stacking energy: -57.110 Base-Backbone interact. energy: -1.286 local terms energy: -73.266528 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -17.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -154.308425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.308425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.308425 (E_RNA) where: Base-Base interactions energy: -92.583 where: short stacking energy: -49.520 Base-Backbone interact. energy: -0.794 local terms energy: -60.930667 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -11.629 flat angles C4'-P-C4' energy: -10.617 flat angles P-C4'-P energy: -7.420 tors. eta vs tors. theta energy: -12.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -152.907183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.907183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.907183 (E_RNA) where: Base-Base interactions energy: -95.347 where: short stacking energy: -44.451 Base-Backbone interact. energy: -0.166 local terms energy: -57.394855 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -12.134 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -11.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -91.049694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.049694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.049694 (E_RNA) where: Base-Base interactions energy: -43.824 where: short stacking energy: -39.473 Base-Backbone interact. energy: 0.106 local terms energy: -47.331497 where: bonds (distance) C4'-P energy: -9.031 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -4.653 tors. eta vs tors. theta energy: -6.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -88.324318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.324318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.324318 (E_RNA) where: Base-Base interactions energy: -37.925 where: short stacking energy: -31.889 Base-Backbone interact. energy: -0.193 local terms energy: -50.206457 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -11.148 flat angles C4'-P-C4' energy: -6.154 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -4.244 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: 74 Temperature: 1.300000 Total energy: -77.620356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.620356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.620356 (E_RNA) where: Base-Base interactions energy: -29.480 where: short stacking energy: -29.480 Base-Backbone interact. energy: -0.086 local terms energy: -48.053837 where: bonds (distance) C4'-P energy: -7.272 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -6.643 tors. eta vs tors. theta energy: -4.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -75.445414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.445414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.445414 (E_RNA) where: Base-Base interactions energy: -21.289 where: short stacking energy: -21.289 Base-Backbone interact. energy: -0.171 local terms energy: -53.984976 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -10.767 flat angles C4'-P-C4' energy: -12.581 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -4.987 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: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -213.964026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.964026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.964026 (E_RNA) where: Base-Base interactions energy: -139.917 where: short stacking energy: -65.683 Base-Backbone interact. energy: -0.063 local terms energy: -73.984561 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -17.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -220.149186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.149186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.149186 (E_RNA) where: Base-Base interactions energy: -139.464 where: short stacking energy: -74.711 Base-Backbone interact. energy: -0.038 local terms energy: -80.647598 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -21.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -175.943454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.943454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.943454 (E_RNA) where: Base-Base interactions energy: -96.988 where: short stacking energy: -58.744 Base-Backbone interact. energy: 0.003 local terms energy: -78.958834 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -15.338 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: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -200.891628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.891628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.891628 (E_RNA) where: Base-Base interactions energy: -129.682 where: short stacking energy: -70.266 Base-Backbone interact. energy: 0.978 local terms energy: -72.188002 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -13.443 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: -22.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -163.172241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.172241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.172241 (E_RNA) where: Base-Base interactions energy: -97.161 where: short stacking energy: -47.255 Base-Backbone interact. energy: -0.321 local terms energy: -65.690143 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -10.421 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -14.335 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: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -149.193989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.193989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.193989 (E_RNA) where: Base-Base interactions energy: -84.007 where: short stacking energy: -49.356 Base-Backbone interact. energy: 0.589 local terms energy: -65.776442 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -10.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -101.221956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.221956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.221956 (E_RNA) where: Base-Base interactions energy: -56.781 where: short stacking energy: -29.579 Base-Backbone interact. energy: 0.340 local terms energy: -44.780899 where: bonds (distance) C4'-P energy: -11.688 bonds (distance) P-C4' energy: -11.540 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -6.000 tors. eta vs tors. theta energy: -0.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -88.133167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.133167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.133167 (E_RNA) where: Base-Base interactions energy: -27.166 where: short stacking energy: -27.166 Base-Backbone interact. energy: -0.501 local terms energy: -60.465963 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -12.521 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -6.204 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: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -89.538054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.538054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.538054 (E_RNA) where: Base-Base interactions energy: -29.532 where: short stacking energy: -29.532 Base-Backbone interact. energy: -0.038 local terms energy: -59.968035 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -11.440 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -10.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -66.939001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.939001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.939001 (E_RNA) where: Base-Base interactions energy: -28.111 where: short stacking energy: -28.111 Base-Backbone interact. energy: -0.257 local terms energy: -38.571496 where: bonds (distance) C4'-P energy: -9.757 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -7.576 flat angles P-C4'-P energy: -1.944 tors. eta vs tors. theta energy: -6.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -214.858102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.858102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.858102 (E_RNA) where: Base-Base interactions energy: -139.307 where: short stacking energy: -62.977 Base-Backbone interact. energy: -0.058 local terms energy: -75.492945 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -18.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -215.782386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.782386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.782386 (E_RNA) where: Base-Base interactions energy: -141.431 where: short stacking energy: -65.487 Base-Backbone interact. energy: -0.586 local terms energy: -73.765041 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -17.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -178.951853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.951853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.951853 (E_RNA) where: Base-Base interactions energy: -111.498 where: short stacking energy: -63.353 Base-Backbone interact. energy: -0.274 local terms energy: -67.179079 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -12.335 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: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -193.322763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.322763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.322763 (E_RNA) where: Base-Base interactions energy: -122.023 where: short stacking energy: -62.909 Base-Backbone interact. energy: -0.378 local terms energy: -70.921666 where: bonds (distance) C4'-P energy: -11.145 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -18.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -163.258282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.258282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.258282 (E_RNA) where: Base-Base interactions energy: -104.634 where: short stacking energy: -48.330 Base-Backbone interact. energy: -0.055 local terms energy: -58.568486 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -11.942 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -7.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -167.230807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.230807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.230807 (E_RNA) where: Base-Base interactions energy: -104.771 where: short stacking energy: -58.853 Base-Backbone interact. energy: -0.009 local terms energy: -62.451509 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -12.232 flat angles C4'-P-C4' energy: -10.286 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -12.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -96.644184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.644184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.644184 (E_RNA) where: Base-Base interactions energy: -46.110 where: short stacking energy: -30.778 Base-Backbone interact. energy: -0.040 local terms energy: -50.493620 where: bonds (distance) C4'-P energy: -5.006 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -3.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -80.924950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.924950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.924950 (E_RNA) where: Base-Base interactions energy: -37.846 where: short stacking energy: -23.716 Base-Backbone interact. energy: -1.229 local terms energy: -41.849710 where: bonds (distance) C4'-P energy: -4.363 bonds (distance) P-C4' energy: -13.198 flat angles C4'-P-C4' energy: -11.970 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -2.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -82.347909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.347909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.347909 (E_RNA) where: Base-Base interactions energy: -28.978 where: short stacking energy: -28.978 Base-Backbone interact. energy: -0.103 local terms energy: -53.266963 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -9.835 flat angles P-C4'-P energy: -2.908 tors. eta vs tors. theta energy: -8.782 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: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -73.895925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.895925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.895925 (E_RNA) where: Base-Base interactions energy: -28.584 where: short stacking energy: -24.627 Base-Backbone interact. energy: -0.441 local terms energy: -44.870788 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -13.121 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: 6.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -217.037099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.037099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.037099 (E_RNA) where: Base-Base interactions energy: -136.315 where: short stacking energy: -65.538 Base-Backbone interact. energy: -0.006 local terms energy: -80.715765 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -12.246 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: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -223.235904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.235904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.235904 (E_RNA) where: Base-Base interactions energy: -138.914 where: short stacking energy: -69.264 Base-Backbone interact. energy: -0.001 local terms energy: -84.320792 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -20.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -185.940297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.940297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.940297 (E_RNA) where: Base-Base interactions energy: -114.958 where: short stacking energy: -63.544 Base-Backbone interact. energy: -0.379 local terms energy: -70.603487 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -11.200 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -17.340 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: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -193.318687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.318687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.318687 (E_RNA) where: Base-Base interactions energy: -120.524 where: short stacking energy: -67.986 Base-Backbone interact. energy: 0.606 local terms energy: -73.401083 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -12.309 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -22.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -172.458413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.458413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.458413 (E_RNA) where: Base-Base interactions energy: -103.590 where: short stacking energy: -58.908 Base-Backbone interact. energy: -0.248 local terms energy: -68.620088 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -13.740 flat angles P-C4'-P energy: -11.991 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: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -159.139544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.139544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.139544 (E_RNA) where: Base-Base interactions energy: -97.973 where: short stacking energy: -43.222 Base-Backbone interact. energy: 1.368 local terms energy: -62.534109 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -9.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -86.348233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.348233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.348233 (E_RNA) where: Base-Base interactions energy: -35.512 where: short stacking energy: -26.434 Base-Backbone interact. energy: 0.296 local terms energy: -51.132915 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -12.321 flat angles P-C4'-P energy: -2.742 tors. eta vs tors. theta energy: -3.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -90.619269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.619269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.619269 (E_RNA) where: Base-Base interactions energy: -37.647 where: short stacking energy: -25.442 Base-Backbone interact. energy: -0.853 local terms energy: -52.119900 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -10.268 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -2.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -82.267882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.267882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.267882 (E_RNA) where: Base-Base interactions energy: -30.883 where: short stacking energy: -29.221 Base-Backbone interact. energy: -0.205 local terms energy: -51.179800 where: bonds (distance) C4'-P energy: -11.187 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -11.050 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -4.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -95.543671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.543671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.543671 (E_RNA) where: Base-Base interactions energy: -46.814 where: short stacking energy: -30.187 Base-Backbone interact. energy: -1.105 local terms energy: -47.624872 where: bonds (distance) C4'-P energy: -6.832 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -11.654 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -4.738 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: 78 Temperature: 0.900000 Total energy: -184.268615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.268615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.268615 (E_RNA) where: Base-Base interactions energy: -112.492 where: short stacking energy: -65.737 Base-Backbone interact. energy: -0.002 local terms energy: -71.775087 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -13.270 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -17.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -205.997525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.997525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.997525 (E_RNA) where: Base-Base interactions energy: -135.541 where: short stacking energy: -61.111 Base-Backbone interact. energy: 0.545 local terms energy: -71.001976 where: bonds (distance) C4'-P energy: -9.212 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -15.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -165.707551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.707551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.707551 (E_RNA) where: Base-Base interactions energy: -98.680 where: short stacking energy: -63.735 Base-Backbone interact. energy: -0.007 local terms energy: -67.020253 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -5.102 tors. eta vs tors. theta energy: -18.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -167.162678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.162678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.162678 (E_RNA) where: Base-Base interactions energy: -95.236 where: short stacking energy: -53.098 Base-Backbone interact. energy: 0.173 local terms energy: -72.099236 where: bonds (distance) C4'-P energy: -12.775 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -6.197 tors. eta vs tors. theta energy: -17.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -174.203898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.203898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.203898 (E_RNA) where: Base-Base interactions energy: -103.558 where: short stacking energy: -61.945 Base-Backbone interact. energy: -2.978 local terms energy: -67.667733 where: bonds (distance) C4'-P energy: -8.176 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -19.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -157.481980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.481980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.481980 (E_RNA) where: Base-Base interactions energy: -95.977 where: short stacking energy: -46.684 Base-Backbone interact. energy: -0.134 local terms energy: -61.370898 where: bonds (distance) C4'-P energy: -8.245 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -13.830 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: 78 Temperature: 1.200000 Total energy: -131.263254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.263254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.263254 (E_RNA) where: Base-Base interactions energy: -70.498 where: short stacking energy: -32.037 Base-Backbone interact. energy: -0.186 local terms energy: -60.579596 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -6.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -89.386630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.386630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.386630 (E_RNA) where: Base-Base interactions energy: -43.278 where: short stacking energy: -34.549 Base-Backbone interact. energy: -0.304 local terms energy: -45.803892 where: bonds (distance) C4'-P energy: -10.929 bonds (distance) P-C4' energy: -7.805 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -2.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -77.898817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.898817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.898817 (E_RNA) where: Base-Base interactions energy: -29.880 where: short stacking energy: -25.601 Base-Backbone interact. energy: -0.043 local terms energy: -47.975880 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -14.210 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -1.946 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: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -81.269290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.269290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.269290 (E_RNA) where: Base-Base interactions energy: -31.202 where: short stacking energy: -26.283 Base-Backbone interact. energy: -0.126 local terms energy: -49.941262 where: bonds (distance) C4'-P energy: -11.772 bonds (distance) P-C4' energy: -9.909 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -1.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -196.449170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.449170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.449170 (E_RNA) where: Base-Base interactions energy: -118.147 where: short stacking energy: -61.115 Base-Backbone interact. energy: -0.002 local terms energy: -78.299581 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -18.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -202.792354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.792354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.792354 (E_RNA) where: Base-Base interactions energy: -129.316 where: short stacking energy: -63.901 Base-Backbone interact. energy: -0.062 local terms energy: -73.414481 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -15.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -174.272172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.272172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.272172 (E_RNA) where: Base-Base interactions energy: -105.948 where: short stacking energy: -51.167 Base-Backbone interact. energy: -0.030 local terms energy: -68.294445 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -12.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -168.948982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.948982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.948982 (E_RNA) where: Base-Base interactions energy: -98.057 where: short stacking energy: -56.098 Base-Backbone interact. energy: -0.484 local terms energy: -70.407668 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -14.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -154.477237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.477237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.477237 (E_RNA) where: Base-Base interactions energy: -95.203 where: short stacking energy: -57.157 Base-Backbone interact. energy: -0.228 local terms energy: -59.047019 where: bonds (distance) C4'-P energy: -10.841 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -11.536 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -11.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -147.290057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.290057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.290057 (E_RNA) where: Base-Base interactions energy: -93.415 where: short stacking energy: -43.042 Base-Backbone interact. energy: 0.188 local terms energy: -54.062912 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -13.398 flat angles C4'-P-C4' energy: -10.009 flat angles P-C4'-P energy: -9.064 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: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -150.118429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.118429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.118429 (E_RNA) where: Base-Base interactions energy: -85.412 where: short stacking energy: -46.262 Base-Backbone interact. energy: -0.024 local terms energy: -64.682494 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -12.920 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -11.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -77.621671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.621671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.621671 (E_RNA) where: Base-Base interactions energy: -26.245 where: short stacking energy: -21.659 Base-Backbone interact. energy: -0.184 local terms energy: -51.192693 where: bonds (distance) C4'-P energy: -9.412 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -10.362 flat angles P-C4'-P energy: -12.006 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: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -80.751249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.751249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.751249 (E_RNA) where: Base-Base interactions energy: -36.780 where: short stacking energy: -27.220 Base-Backbone interact. energy: -0.068 local terms energy: -43.903526 where: bonds (distance) C4'-P energy: -9.884 bonds (distance) P-C4' energy: -12.463 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -2.066 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: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -78.299338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.299338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.299338 (E_RNA) where: Base-Base interactions energy: -32.318 where: short stacking energy: -31.421 Base-Backbone interact. energy: -0.359 local terms energy: -45.622514 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -8.004 flat angles C4'-P-C4' energy: -9.110 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -4.809 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: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -200.551232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.551232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.551232 (E_RNA) where: Base-Base interactions energy: -122.588 where: short stacking energy: -62.333 Base-Backbone interact. energy: -0.129 local terms energy: -77.834747 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -17.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -214.502178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.502178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.502178 (E_RNA) where: Base-Base interactions energy: -138.390 where: short stacking energy: -71.163 Base-Backbone interact. energy: -0.176 local terms energy: -75.936324 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -10.294 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -21.404 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: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -175.148901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.148901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.148901 (E_RNA) where: Base-Base interactions energy: -106.844 where: short stacking energy: -45.570 Base-Backbone interact. energy: -0.175 local terms energy: -68.130415 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -10.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -160.223996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.223996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.223996 (E_RNA) where: Base-Base interactions energy: -87.522 where: short stacking energy: -48.472 Base-Backbone interact. energy: -0.069 local terms energy: -72.632568 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -12.549 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -15.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -157.746169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.746169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.746169 (E_RNA) where: Base-Base interactions energy: -103.213 where: short stacking energy: -45.557 Base-Backbone interact. energy: 0.724 local terms energy: -55.256646 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -11.989 flat angles C4'-P-C4' energy: -10.585 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -10.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -160.416161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.416161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.416161 (E_RNA) where: Base-Base interactions energy: -99.195 where: short stacking energy: -56.706 Base-Backbone interact. energy: -0.366 local terms energy: -60.854692 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -10.981 flat angles P-C4'-P energy: -6.900 tors. eta vs tors. theta energy: -13.819 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: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -156.209220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.209220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.209220 (E_RNA) where: Base-Base interactions energy: -94.102 where: short stacking energy: -44.184 Base-Backbone interact. energy: 1.727 local terms energy: -63.833665 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -6.046 tors. eta vs tors. theta energy: -12.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -88.164766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.164766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.164766 (E_RNA) where: Base-Base interactions energy: -34.652 where: short stacking energy: -34.652 Base-Backbone interact. energy: -0.290 local terms energy: -53.222946 where: bonds (distance) C4'-P energy: -13.827 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -6.440 tors. eta vs tors. theta energy: -5.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -79.283758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.283758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.283758 (E_RNA) where: Base-Base interactions energy: -31.992 where: short stacking energy: -29.756 Base-Backbone interact. energy: 0.046 local terms energy: -47.338343 where: bonds (distance) C4'-P energy: -10.150 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -12.709 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: 0.473 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: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -80.465175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.465175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.465175 (E_RNA) where: Base-Base interactions energy: -40.201 where: short stacking energy: -23.328 Base-Backbone interact. energy: -0.415 local terms energy: -39.849378 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -10.858 flat angles C4'-P-C4' energy: -12.107 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: 3.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -204.041326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.041326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.041326 (E_RNA) where: Base-Base interactions energy: -126.997 where: short stacking energy: -63.441 Base-Backbone interact. energy: -0.094 local terms energy: -76.949850 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -20.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -222.044264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.044264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.044264 (E_RNA) where: Base-Base interactions energy: -140.856 where: short stacking energy: -73.098 Base-Backbone interact. energy: 0.278 local terms energy: -81.466955 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -21.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -177.214611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.214611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.214611 (E_RNA) where: Base-Base interactions energy: -112.766 where: short stacking energy: -51.163 Base-Backbone interact. energy: 0.233 local terms energy: -64.681838 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -13.282 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -13.919 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: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -156.387391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.387391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.387391 (E_RNA) where: Base-Base interactions energy: -95.962 where: short stacking energy: -54.786 Base-Backbone interact. energy: -0.282 local terms energy: -60.143297 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -11.304 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -10.599 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: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -153.326898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.326898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.326898 (E_RNA) where: Base-Base interactions energy: -99.056 where: short stacking energy: -43.353 Base-Backbone interact. energy: -0.153 local terms energy: -54.118205 where: bonds (distance) C4'-P energy: -9.081 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -10.651 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -10.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -151.076832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.076832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.076832 (E_RNA) where: Base-Base interactions energy: -95.613 where: short stacking energy: -43.051 Base-Backbone interact. energy: -0.179 local terms energy: -55.284426 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -4.444 tors. eta vs tors. theta energy: -7.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -144.394364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.394364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.394364 (E_RNA) where: Base-Base interactions energy: -87.277 where: short stacking energy: -44.096 Base-Backbone interact. energy: 1.820 local terms energy: -58.937293 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -7.071 tors. eta vs tors. theta energy: -8.814 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: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -88.267114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.267114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.267114 (E_RNA) where: Base-Base interactions energy: -30.676 where: short stacking energy: -27.868 Base-Backbone interact. energy: -0.086 local terms energy: -57.505156 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -6.913 tors. eta vs tors. theta energy: -6.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -89.750431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.750431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.750431 (E_RNA) where: Base-Base interactions energy: -26.230 where: short stacking energy: -22.871 Base-Backbone interact. energy: -0.119 local terms energy: -63.400764 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -7.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -71.899624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.899624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.899624 (E_RNA) where: Base-Base interactions energy: -15.364 where: short stacking energy: -15.132 Base-Backbone interact. energy: -0.226 local terms energy: -56.309655 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -12.904 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: 1.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -221.195043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.195043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.195043 (E_RNA) where: Base-Base interactions energy: -145.800 where: short stacking energy: -73.703 Base-Backbone interact. energy: -0.830 local terms energy: -74.564788 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -18.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -211.472044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.472044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.472044 (E_RNA) where: Base-Base interactions energy: -134.845 where: short stacking energy: -63.264 Base-Backbone interact. energy: -0.044 local terms energy: -76.583045 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -19.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -175.770651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.770651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.770651 (E_RNA) where: Base-Base interactions energy: -108.648 where: short stacking energy: -62.335 Base-Backbone interact. energy: 0.265 local terms energy: -67.387124 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -13.999 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -14.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -167.035719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.035719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.035719 (E_RNA) where: Base-Base interactions energy: -95.345 where: short stacking energy: -55.138 Base-Backbone interact. energy: -0.046 local terms energy: -71.644724 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -12.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -153.981936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.981936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.981936 (E_RNA) where: Base-Base interactions energy: -100.662 where: short stacking energy: -44.254 Base-Backbone interact. energy: -0.070 local terms energy: -53.249925 where: bonds (distance) C4'-P energy: -11.201 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -9.837 flat angles P-C4'-P energy: -6.896 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: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -156.973906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.973906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.973906 (E_RNA) where: Base-Base interactions energy: -100.094 where: short stacking energy: -52.436 Base-Backbone interact. energy: -0.069 local terms energy: -56.811333 where: bonds (distance) C4'-P energy: -10.369 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -10.862 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: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -140.606211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.606211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.606211 (E_RNA) where: Base-Base interactions energy: -83.929 where: short stacking energy: -47.630 Base-Backbone interact. energy: -0.184 local terms energy: -56.492920 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -13.785 flat angles C4'-P-C4' energy: -8.490 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -13.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -84.513316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.513316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.513316 (E_RNA) where: Base-Base interactions energy: -33.190 where: short stacking energy: -33.190 Base-Backbone interact. energy: -0.164 local terms energy: -51.159563 where: bonds (distance) C4'-P energy: -9.176 bonds (distance) P-C4' energy: -12.134 flat angles C4'-P-C4' energy: -10.366 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -9.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -82.336207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.336207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.336207 (E_RNA) where: Base-Base interactions energy: -36.766 where: short stacking energy: -26.416 Base-Backbone interact. energy: -0.097 local terms energy: -45.472530 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -7.528 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -4.985 tors. eta vs tors. theta energy: -6.863 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: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -82.185820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.185820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.185820 (E_RNA) where: Base-Base interactions energy: -32.810 where: short stacking energy: -24.982 Base-Backbone interact. energy: -0.606 local terms energy: -48.769246 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -12.552 flat angles P-C4'-P energy: -4.833 tors. eta vs tors. theta energy: -2.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -224.127988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.127988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.127988 (E_RNA) where: Base-Base interactions energy: -142.721 where: short stacking energy: -73.710 Base-Backbone interact. energy: -0.031 local terms energy: -81.376122 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -23.332 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: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -208.132359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.132359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.132359 (E_RNA) where: Base-Base interactions energy: -132.881 where: short stacking energy: -60.282 Base-Backbone interact. energy: 3.032 local terms energy: -78.282820 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -18.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -165.749433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.749433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.749433 (E_RNA) where: Base-Base interactions energy: -95.600 where: short stacking energy: -50.173 Base-Backbone interact. energy: -0.215 local terms energy: -69.934005 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -14.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -173.278618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.278618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.278618 (E_RNA) where: Base-Base interactions energy: -107.786 where: short stacking energy: -49.711 Base-Backbone interact. energy: -0.390 local terms energy: -65.102869 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -11.059 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: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -151.568124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.568124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.568124 (E_RNA) where: Base-Base interactions energy: -89.131 where: short stacking energy: -51.099 Base-Backbone interact. energy: -0.580 local terms energy: -61.857285 where: bonds (distance) C4'-P energy: -11.724 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -12.815 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: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -149.555735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.555735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.555735 (E_RNA) where: Base-Base interactions energy: -83.820 where: short stacking energy: -36.050 Base-Backbone interact. energy: -0.053 local terms energy: -65.683172 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -9.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -146.688904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.688904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.688904 (E_RNA) where: Base-Base interactions energy: -84.381 where: short stacking energy: -44.293 Base-Backbone interact. energy: -0.439 local terms energy: -61.868473 where: bonds (distance) C4'-P energy: -11.763 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: -8.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -75.536307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.536307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.536307 (E_RNA) where: Base-Base interactions energy: -21.327 where: short stacking energy: -21.327 Base-Backbone interact. energy: 0.081 local terms energy: -54.290581 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -12.171 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: 1.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -82.375804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.375804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.375804 (E_RNA) where: Base-Base interactions energy: -36.717 where: short stacking energy: -35.240 Base-Backbone interact. energy: -0.097 local terms energy: -45.562014 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -13.685 flat angles C4'-P-C4' energy: -11.347 flat angles P-C4'-P energy: 1.277 tors. eta vs tors. theta energy: -5.564 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: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -74.132083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.132083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.132083 (E_RNA) where: Base-Base interactions energy: -31.730 where: short stacking energy: -30.166 Base-Backbone interact. energy: -0.153 local terms energy: -42.248246 where: bonds (distance) C4'-P energy: -12.656 bonds (distance) P-C4' energy: -12.499 flat angles C4'-P-C4' energy: -11.712 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: 1.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -220.451276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.451276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.451276 (E_RNA) where: Base-Base interactions energy: -137.673 where: short stacking energy: -71.538 Base-Backbone interact. energy: -0.192 local terms energy: -82.586240 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -22.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -205.578591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.578591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.578591 (E_RNA) where: Base-Base interactions energy: -137.521 where: short stacking energy: -63.792 Base-Backbone interact. energy: -0.549 local terms energy: -67.508559 where: bonds (distance) C4'-P energy: -9.176 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -17.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -173.605481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.605481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.605481 (E_RNA) where: Base-Base interactions energy: -105.602 where: short stacking energy: -61.670 Base-Backbone interact. energy: -0.113 local terms energy: -67.890632 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -7.311 tors. eta vs tors. theta energy: -15.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -163.806501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.806501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.806501 (E_RNA) where: Base-Base interactions energy: -96.931 where: short stacking energy: -52.432 Base-Backbone interact. energy: -0.086 local terms energy: -66.789680 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -12.546 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: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -163.034733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.034733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.034733 (E_RNA) where: Base-Base interactions energy: -102.687 where: short stacking energy: -54.209 Base-Backbone interact. energy: -0.335 local terms energy: -60.012015 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -9.706 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -12.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -150.215611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.215611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.215611 (E_RNA) where: Base-Base interactions energy: -86.866 where: short stacking energy: -46.607 Base-Backbone interact. energy: -0.138 local terms energy: -63.211963 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: -12.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -136.302504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.302504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.302504 (E_RNA) where: Base-Base interactions energy: -81.225 where: short stacking energy: -41.950 Base-Backbone interact. energy: -0.093 local terms energy: -54.984166 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -12.631 flat angles C4'-P-C4' energy: -11.845 flat angles P-C4'-P energy: -6.636 tors. eta vs tors. theta energy: -7.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -95.309958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.309958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.309958 (E_RNA) where: Base-Base interactions energy: -42.344 where: short stacking energy: -34.213 Base-Backbone interact. energy: -0.181 local terms energy: -52.785047 where: bonds (distance) C4'-P energy: -10.852 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -0.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -88.070841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.070841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.070841 (E_RNA) where: Base-Base interactions energy: -35.927 where: short stacking energy: -24.430 Base-Backbone interact. energy: 0.048 local terms energy: -52.192060 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -4.396 tors. eta vs tors. theta energy: -2.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -73.581580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.581580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.581580 (E_RNA) where: Base-Base interactions energy: -25.748 where: short stacking energy: -16.570 Base-Backbone interact. energy: -0.176 local terms energy: -47.656689 where: bonds (distance) C4'-P energy: -10.749 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -2.838 tors. eta vs tors. theta energy: -2.820 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: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -221.788129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.788129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.788129 (E_RNA) where: Base-Base interactions energy: -143.210 where: short stacking energy: -75.600 Base-Backbone interact. energy: -0.026 local terms energy: -78.552652 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -11.937 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -20.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -174.505609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.505609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.505609 (E_RNA) where: Base-Base interactions energy: -104.515 where: short stacking energy: -56.181 Base-Backbone interact. energy: -0.067 local terms energy: -69.923225 where: bonds (distance) C4'-P energy: -13.198 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -13.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -189.988350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.988350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.988350 (E_RNA) where: Base-Base interactions energy: -119.310 where: short stacking energy: -70.790 Base-Backbone interact. energy: -0.041 local terms energy: -70.636622 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -17.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -188.135886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.135886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.135886 (E_RNA) where: Base-Base interactions energy: -112.466 where: short stacking energy: -59.260 Base-Backbone interact. energy: -0.717 local terms energy: -74.952793 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -13.686 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -19.628 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: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -158.993169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.993169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.993169 (E_RNA) where: Base-Base interactions energy: -89.284 where: short stacking energy: -51.507 Base-Backbone interact. energy: -0.127 local terms energy: -69.581441 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -16.003 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -11.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -145.040224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.040224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.040224 (E_RNA) where: Base-Base interactions energy: -84.026 where: short stacking energy: -45.285 Base-Backbone interact. energy: -0.212 local terms energy: -60.801989 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -6.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -119.911215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.911215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.911215 (E_RNA) where: Base-Base interactions energy: -70.640 where: short stacking energy: -43.939 Base-Backbone interact. energy: -0.004 local terms energy: -49.266898 where: bonds (distance) C4'-P energy: -12.170 bonds (distance) P-C4' energy: -9.301 flat angles C4'-P-C4' energy: -14.150 flat angles P-C4'-P energy: -6.260 tors. eta vs tors. theta energy: -7.387 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: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -96.290783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.290783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.290783 (E_RNA) where: Base-Base interactions energy: -41.485 where: short stacking energy: -41.485 Base-Backbone interact. energy: -0.002 local terms energy: -54.804165 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -8.623 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -9.649 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: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -72.641642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.641642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.641642 (E_RNA) where: Base-Base interactions energy: -24.274 where: short stacking energy: -24.118 Base-Backbone interact. energy: -0.089 local terms energy: -48.278168 where: bonds (distance) C4'-P energy: -11.548 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -10.716 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -0.641 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: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -86.256301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.256301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.256301 (E_RNA) where: Base-Base interactions energy: -34.088 where: short stacking energy: -27.665 Base-Backbone interact. energy: -0.422 local terms energy: -51.745767 where: bonds (distance) C4'-P energy: -7.557 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -5.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -225.043990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.043990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.043990 (E_RNA) where: Base-Base interactions energy: -142.588 where: short stacking energy: -73.209 Base-Backbone interact. energy: -0.002 local terms energy: -82.454232 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -13.487 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -24.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -195.600772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.600772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.600772 (E_RNA) where: Base-Base interactions energy: -121.991 where: short stacking energy: -63.089 Base-Backbone interact. energy: -0.371 local terms energy: -73.239412 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -12.779 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -16.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -205.607019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.607019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.607019 (E_RNA) where: Base-Base interactions energy: -129.213 where: short stacking energy: -72.292 Base-Backbone interact. energy: 0.322 local terms energy: -76.716257 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -20.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -179.812417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.812417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.812417 (E_RNA) where: Base-Base interactions energy: -114.166 where: short stacking energy: -59.888 Base-Backbone interact. energy: -0.042 local terms energy: -65.604360 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -11.839 flat angles P-C4'-P energy: -6.246 tors. eta vs tors. theta energy: -12.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -173.597277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.597277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.597277 (E_RNA) where: Base-Base interactions energy: -108.074 where: short stacking energy: -58.996 Base-Backbone interact. energy: -0.646 local terms energy: -64.877689 where: bonds (distance) C4'-P energy: -7.218 bonds (distance) P-C4' energy: -13.195 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -15.352 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: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -121.672100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.672100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.672100 (E_RNA) where: Base-Base interactions energy: -69.701 where: short stacking energy: -38.603 Base-Backbone interact. energy: -0.209 local terms energy: -51.762549 where: bonds (distance) C4'-P energy: -9.469 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -7.730 tors. eta vs tors. theta energy: -2.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -89.706559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.706559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.706559 (E_RNA) where: Base-Base interactions energy: -30.866 where: short stacking energy: -30.243 Base-Backbone interact. energy: -0.234 local terms energy: -58.606029 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -12.418 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -6.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -107.381685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.381685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.381685 (E_RNA) where: Base-Base interactions energy: -52.965 where: short stacking energy: -44.116 Base-Backbone interact. energy: 3.339 local terms energy: -57.755545 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -10.607 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -7.910 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: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -86.837095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.837095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.837095 (E_RNA) where: Base-Base interactions energy: -33.980 where: short stacking energy: -32.748 Base-Backbone interact. energy: -0.007 local terms energy: -52.849919 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -14.664 flat angles C4'-P-C4' energy: -10.236 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: -6.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -89.415741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.415741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.415741 (E_RNA) where: Base-Base interactions energy: -37.524 where: short stacking energy: -32.997 Base-Backbone interact. energy: -0.134 local terms energy: -51.757494 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -5.849 flat angles P-C4'-P energy: -7.445 tors. eta vs tors. theta energy: -7.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -221.419599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.419599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.419599 (E_RNA) where: Base-Base interactions energy: -144.190 where: short stacking energy: -75.218 Base-Backbone interact. energy: -0.028 local terms energy: -77.201906 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -22.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -205.855483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.855483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.855483 (E_RNA) where: Base-Base interactions energy: -132.126 where: short stacking energy: -69.684 Base-Backbone interact. energy: -0.592 local terms energy: -73.137919 where: bonds (distance) C4'-P energy: -11.764 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -17.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -196.065377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.065377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.065377 (E_RNA) where: Base-Base interactions energy: -116.632 where: short stacking energy: -68.571 Base-Backbone interact. energy: -0.000 local terms energy: -79.432975 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -21.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -167.152280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.152280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.152280 (E_RNA) where: Base-Base interactions energy: -103.410 where: short stacking energy: -55.567 Base-Backbone interact. energy: -0.014 local terms energy: -63.728229 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -13.122 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -15.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -174.782032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.782032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.782032 (E_RNA) where: Base-Base interactions energy: -110.821 where: short stacking energy: -59.428 Base-Backbone interact. energy: -0.088 local terms energy: -63.872663 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -12.050 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -11.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -110.736619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.736619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.736619 (E_RNA) where: Base-Base interactions energy: -55.419 where: short stacking energy: -40.597 Base-Backbone interact. energy: -0.276 local terms energy: -55.041423 where: bonds (distance) C4'-P energy: -10.129 bonds (distance) P-C4' energy: -12.397 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -4.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -95.651795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.651795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.651795 (E_RNA) where: Base-Base interactions energy: -32.884 where: short stacking energy: -30.960 Base-Backbone interact. energy: -0.122 local terms energy: -62.645450 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -3.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -85.722114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.722114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.722114 (E_RNA) where: Base-Base interactions energy: -30.812 where: short stacking energy: -29.789 Base-Backbone interact. energy: -0.136 local terms energy: -54.774402 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -11.036 flat angles P-C4'-P energy: -8.902 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: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -82.841900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.841900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.841900 (E_RNA) where: Base-Base interactions energy: -40.957 where: short stacking energy: -26.958 Base-Backbone interact. energy: -1.136 local terms energy: -40.749724 where: bonds (distance) C4'-P energy: -11.187 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -2.818 tors. eta vs tors. theta energy: 1.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -78.254079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.254079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.254079 (E_RNA) where: Base-Base interactions energy: -35.004 where: short stacking energy: -30.922 Base-Backbone interact. energy: -0.039 local terms energy: -43.211358 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -8.532 flat angles C4'-P-C4' energy: -12.250 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -0.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -221.114603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.114603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.114603 (E_RNA) where: Base-Base interactions energy: -141.932 where: short stacking energy: -73.383 Base-Backbone interact. energy: -0.083 local terms energy: -79.099373 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -20.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -208.565225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.565225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.565225 (E_RNA) where: Base-Base interactions energy: -136.799 where: short stacking energy: -72.602 Base-Backbone interact. energy: -0.526 local terms energy: -71.239590 where: bonds (distance) C4'-P energy: -11.388 bonds (distance) P-C4' energy: -13.526 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -20.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -189.375223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.375223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.375223 (E_RNA) where: Base-Base interactions energy: -115.150 where: short stacking energy: -59.810 Base-Backbone interact. energy: -0.126 local terms energy: -74.099585 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -18.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -160.975419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.975419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.975419 (E_RNA) where: Base-Base interactions energy: -100.861 where: short stacking energy: -28.500 Base-Backbone interact. energy: -0.621 local terms energy: -59.493541 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -8.574 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -9.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -180.105537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.105537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.105537 (E_RNA) where: Base-Base interactions energy: -118.781 where: short stacking energy: -58.741 Base-Backbone interact. energy: -0.248 local terms energy: -61.076069 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -8.740 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -13.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -111.973486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.973486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.973486 (E_RNA) where: Base-Base interactions energy: -50.448 where: short stacking energy: -48.212 Base-Backbone interact. energy: -0.371 local terms energy: -61.155247 where: bonds (distance) C4'-P energy: -10.700 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -11.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -94.492384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.492384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.492384 (E_RNA) where: Base-Base interactions energy: -38.626 where: short stacking energy: -37.285 Base-Backbone interact. energy: -0.105 local terms energy: -55.761582 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -11.889 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -4.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -81.919554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.919554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.919554 (E_RNA) where: Base-Base interactions energy: -31.728 where: short stacking energy: -31.728 Base-Backbone interact. energy: -0.107 local terms energy: -50.084713 where: bonds (distance) C4'-P energy: -11.508 bonds (distance) P-C4' energy: -10.400 flat angles C4'-P-C4' energy: -12.292 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -5.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -79.676399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.676399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.676399 (E_RNA) where: Base-Base interactions energy: -35.591 where: short stacking energy: -30.078 Base-Backbone interact. energy: -0.794 local terms energy: -43.291291 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -10.397 flat angles C4'-P-C4' energy: -12.885 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: -0.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -77.435336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.435336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.435336 (E_RNA) where: Base-Base interactions energy: -30.033 where: short stacking energy: -15.834 Base-Backbone interact. energy: -0.917 local terms energy: -46.485684 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -11.808 flat angles P-C4'-P energy: -2.788 tors. eta vs tors. theta energy: 1.106 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: 89 Temperature: 0.900000 Total energy: -221.474653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.474653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.474653 (E_RNA) where: Base-Base interactions energy: -145.204 where: short stacking energy: -76.397 Base-Backbone interact. energy: -0.070 local terms energy: -76.200162 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -21.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -183.819975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.819975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.819975 (E_RNA) where: Base-Base interactions energy: -109.468 where: short stacking energy: -54.838 Base-Backbone interact. energy: -0.005 local terms energy: -74.347387 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -14.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -205.050734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.050734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.050734 (E_RNA) where: Base-Base interactions energy: -129.482 where: short stacking energy: -65.972 Base-Backbone interact. energy: -0.246 local terms energy: -75.322493 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -17.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -185.877163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.877163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.877163 (E_RNA) where: Base-Base interactions energy: -115.849 where: short stacking energy: -55.399 Base-Backbone interact. energy: -0.007 local terms energy: -70.020588 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -11.751 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -18.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -174.198826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.198826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.198826 (E_RNA) where: Base-Base interactions energy: -117.221 where: short stacking energy: -56.401 Base-Backbone interact. energy: -0.087 local terms energy: -56.890538 where: bonds (distance) C4'-P energy: -11.251 bonds (distance) P-C4' energy: -8.631 flat angles C4'-P-C4' energy: -9.544 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -17.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -103.761702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.761702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.761702 (E_RNA) where: Base-Base interactions energy: -45.888 where: short stacking energy: -43.565 Base-Backbone interact. energy: -0.091 local terms energy: -57.782081 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -11.436 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -6.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -86.773718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.773718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.773718 (E_RNA) where: Base-Base interactions energy: -33.705 where: short stacking energy: -22.855 Base-Backbone interact. energy: -0.355 local terms energy: -52.713743 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -14.035 flat angles P-C4'-P energy: -5.004 tors. eta vs tors. theta energy: -3.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -90.104433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.104433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.104433 (E_RNA) where: Base-Base interactions energy: -40.670 where: short stacking energy: -24.822 Base-Backbone interact. energy: 0.108 local terms energy: -49.542454 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -11.699 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -1.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -88.734846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.734846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.734846 (E_RNA) where: Base-Base interactions energy: -36.194 where: short stacking energy: -36.194 Base-Backbone interact. energy: 0.140 local terms energy: -52.680538 where: bonds (distance) C4'-P energy: -10.721 bonds (distance) P-C4' energy: -11.326 flat angles C4'-P-C4' energy: -12.368 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -9.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -74.778915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.778915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.778915 (E_RNA) where: Base-Base interactions energy: -21.212 where: short stacking energy: -21.212 Base-Backbone interact. energy: -0.015 local terms energy: -53.552607 where: bonds (distance) C4'-P energy: -11.326 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -5.891 tors. eta vs tors. theta energy: -3.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -223.658712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.658712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.658712 (E_RNA) where: Base-Base interactions energy: -142.164 where: short stacking energy: -72.468 Base-Backbone interact. energy: -0.016 local terms energy: -81.478489 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -14.206 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -22.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -192.607372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.607372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.607372 (E_RNA) where: Base-Base interactions energy: -110.687 where: short stacking energy: -70.291 Base-Backbone interact. energy: -3.057 local terms energy: -78.863689 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -21.214 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: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -213.058757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.058757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.058757 (E_RNA) where: Base-Base interactions energy: -134.165 where: short stacking energy: -70.258 Base-Backbone interact. energy: -0.022 local terms energy: -78.871578 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -22.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -176.348832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.348832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.348832 (E_RNA) where: Base-Base interactions energy: -101.404 where: short stacking energy: -51.253 Base-Backbone interact. energy: -0.046 local terms energy: -74.898520 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -16.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -194.875715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.875715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.875715 (E_RNA) where: Base-Base interactions energy: -127.884 where: short stacking energy: -50.007 Base-Backbone interact. energy: -0.130 local terms energy: -66.861154 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -12.148 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -13.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -127.230270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.230270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.230270 (E_RNA) where: Base-Base interactions energy: -64.869 where: short stacking energy: -59.089 Base-Backbone interact. energy: -0.001 local terms energy: -62.360020 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -8.102 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -5.417 tors. eta vs tors. theta energy: -17.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -95.510240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.510240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.510240 (E_RNA) where: Base-Base interactions energy: -38.845 where: short stacking energy: -38.845 Base-Backbone interact. energy: -0.449 local terms energy: -56.216447 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -5.095 tors. eta vs tors. theta energy: -5.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -77.788453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.788453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.788453 (E_RNA) where: Base-Base interactions energy: -34.022 where: short stacking energy: -28.431 Base-Backbone interact. energy: 0.606 local terms energy: -44.372170 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -9.073 flat angles P-C4'-P energy: -6.577 tors. eta vs tors. theta energy: -1.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -85.638555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.638555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.638555 (E_RNA) where: Base-Base interactions energy: -33.071 where: short stacking energy: -33.071 Base-Backbone interact. energy: -0.107 local terms energy: -52.459953 where: bonds (distance) C4'-P energy: -11.264 bonds (distance) P-C4' energy: -11.951 flat angles C4'-P-C4' energy: -13.037 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -4.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -75.061191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.061191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.061191 (E_RNA) where: Base-Base interactions energy: -27.062 where: short stacking energy: -16.599 Base-Backbone interact. energy: -0.283 local terms energy: -47.715342 where: bonds (distance) C4'-P energy: -9.876 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -6.269 tors. eta vs tors. theta energy: -0.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -220.722229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.722229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.722229 (E_RNA) where: Base-Base interactions energy: -137.698 where: short stacking energy: -73.004 Base-Backbone interact. energy: -0.592 local terms energy: -82.431379 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -21.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -211.841607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.841607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.841607 (E_RNA) where: Base-Base interactions energy: -139.238 where: short stacking energy: -68.206 Base-Backbone interact. energy: -0.066 local terms energy: -72.537113 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -10.701 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -22.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -204.056633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.056633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.056633 (E_RNA) where: Base-Base interactions energy: -125.848 where: short stacking energy: -70.054 Base-Backbone interact. energy: -0.011 local terms energy: -78.197305 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -12.587 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -19.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -172.366165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.366165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.366165 (E_RNA) where: Base-Base interactions energy: -104.874 where: short stacking energy: -55.951 Base-Backbone interact. energy: -0.011 local terms energy: -67.481362 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -11.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -155.982373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.982373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.982373 (E_RNA) where: Base-Base interactions energy: -95.453 where: short stacking energy: -56.078 Base-Backbone interact. energy: 0.172 local terms energy: -60.700995 where: bonds (distance) C4'-P energy: -9.185 bonds (distance) P-C4' energy: -11.866 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -12.345 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: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -152.463124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.463124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.463124 (E_RNA) where: Base-Base interactions energy: -87.099 where: short stacking energy: -50.824 Base-Backbone interact. energy: -0.011 local terms energy: -65.352345 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: -14.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -97.335579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.335579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.335579 (E_RNA) where: Base-Base interactions energy: -36.614 where: short stacking energy: -32.995 Base-Backbone interact. energy: -0.935 local terms energy: -59.785957 where: bonds (distance) C4'-P energy: -11.014 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -7.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -87.063951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.063951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.063951 (E_RNA) where: Base-Base interactions energy: -35.317 where: short stacking energy: -27.108 Base-Backbone interact. energy: -1.049 local terms energy: -50.698269 where: bonds (distance) C4'-P energy: -9.884 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -10.785 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -6.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -83.387263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.387263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.387263 (E_RNA) where: Base-Base interactions energy: -38.257 where: short stacking energy: -33.212 Base-Backbone interact. energy: -0.089 local terms energy: -45.040990 where: bonds (distance) C4'-P energy: -8.578 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -11.629 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: 1.079 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: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -83.769797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.769797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.769797 (E_RNA) where: Base-Base interactions energy: -26.224 where: short stacking energy: -26.224 Base-Backbone interact. energy: -0.617 local terms energy: -56.928624 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -8.610 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -8.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -204.325685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.325685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.325685 (E_RNA) where: Base-Base interactions energy: -137.682 where: short stacking energy: -53.092 Base-Backbone interact. energy: -0.049 local terms energy: -66.594583 where: bonds (distance) C4'-P energy: -10.947 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -11.913 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -13.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -219.017456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.017456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.017456 (E_RNA) where: Base-Base interactions energy: -144.663 where: short stacking energy: -74.907 Base-Backbone interact. energy: -0.666 local terms energy: -73.688715 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -20.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -177.973473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.973473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.973473 (E_RNA) where: Base-Base interactions energy: -106.507 where: short stacking energy: -57.257 Base-Backbone interact. energy: -0.109 local terms energy: -71.356765 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -13.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -174.689628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.689628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.689628 (E_RNA) where: Base-Base interactions energy: -106.859 where: short stacking energy: -51.298 Base-Backbone interact. energy: -0.346 local terms energy: -67.484236 where: bonds (distance) C4'-P energy: -12.394 bonds (distance) P-C4' energy: -9.598 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -15.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -164.707242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.707242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.707242 (E_RNA) where: Base-Base interactions energy: -101.613 where: short stacking energy: -58.001 Base-Backbone interact. energy: -0.164 local terms energy: -62.930602 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -11.209 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -5.521 tors. eta vs tors. theta energy: -16.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -163.270344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.270344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.270344 (E_RNA) where: Base-Base interactions energy: -99.935 where: short stacking energy: -53.203 Base-Backbone interact. energy: 0.355 local terms energy: -63.690228 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -11.717 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -13.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -89.970040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.970040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.970040 (E_RNA) where: Base-Base interactions energy: -32.284 where: short stacking energy: -26.467 Base-Backbone interact. energy: -0.156 local terms energy: -57.530301 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -12.899 flat angles P-C4'-P energy: -6.486 tors. eta vs tors. theta energy: -3.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -80.032361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.032361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.032361 (E_RNA) where: Base-Base interactions energy: -30.364 where: short stacking energy: -25.237 Base-Backbone interact. energy: 0.823 local terms energy: -50.491250 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -3.514 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: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -76.653444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.653444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.653444 (E_RNA) where: Base-Base interactions energy: -21.892 where: short stacking energy: -18.672 Base-Backbone interact. energy: -0.101 local terms energy: -54.659922 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -11.487 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -5.517 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: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -82.976073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.976073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.976073 (E_RNA) where: Base-Base interactions energy: -32.315 where: short stacking energy: -32.315 Base-Backbone interact. energy: -0.109 local terms energy: -50.551889 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -11.934 flat angles P-C4'-P energy: -6.381 tors. eta vs tors. theta energy: -6.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -216.186088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.186088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.186088 (E_RNA) where: Base-Base interactions energy: -146.006 where: short stacking energy: -63.468 Base-Backbone interact. energy: -0.372 local terms energy: -69.808221 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -14.640 flat angles C4'-P-C4' energy: -12.652 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -16.636 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: 93 Temperature: 0.950000 Total energy: -219.548017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.548017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.548017 (E_RNA) where: Base-Base interactions energy: -141.169 where: short stacking energy: -73.557 Base-Backbone interact. energy: -0.241 local terms energy: -78.138651 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -185.166832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.166832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.166832 (E_RNA) where: Base-Base interactions energy: -116.236 where: short stacking energy: -56.296 Base-Backbone interact. energy: -0.099 local terms energy: -68.832075 where: bonds (distance) C4'-P energy: -10.518 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -14.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -182.148215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.148215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.148215 (E_RNA) where: Base-Base interactions energy: -107.439 where: short stacking energy: -62.033 Base-Backbone interact. energy: -0.029 local terms energy: -74.679927 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -16.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -177.205040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.205040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.205040 (E_RNA) where: Base-Base interactions energy: -112.364 where: short stacking energy: -51.656 Base-Backbone interact. energy: -0.109 local terms energy: -64.731664 where: bonds (distance) C4'-P energy: -10.655 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -12.883 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -13.968 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: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -146.277662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.277662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.277662 (E_RNA) where: Base-Base interactions energy: -83.409 where: short stacking energy: -36.173 Base-Backbone interact. energy: -0.682 local terms energy: -62.186362 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -5.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -92.769623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.769623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.769623 (E_RNA) where: Base-Base interactions energy: -47.618 where: short stacking energy: -23.923 Base-Backbone interact. energy: 0.664 local terms energy: -45.815622 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -6.165 tors. eta vs tors. theta energy: 4.250 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: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -83.213462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.213462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.213462 (E_RNA) where: Base-Base interactions energy: -37.159 where: short stacking energy: -31.588 Base-Backbone interact. energy: -0.017 local terms energy: -46.037682 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -8.494 flat angles P-C4'-P energy: -4.936 tors. eta vs tors. theta energy: -2.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -88.200887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.200887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.200887 (E_RNA) where: Base-Base interactions energy: -45.461 where: short stacking energy: -26.561 Base-Backbone interact. energy: -0.564 local terms energy: -42.176281 where: bonds (distance) C4'-P energy: -10.042 bonds (distance) P-C4' energy: -9.655 flat angles C4'-P-C4' energy: -10.605 flat angles P-C4'-P energy: -5.300 tors. eta vs tors. theta energy: -6.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -78.005174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.005174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.005174 (E_RNA) where: Base-Base interactions energy: -30.806 where: short stacking energy: -17.928 Base-Backbone interact. energy: -0.313 local terms energy: -46.885885 where: bonds (distance) C4'-P energy: -9.735 bonds (distance) P-C4' energy: -14.305 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -6.717 tors. eta vs tors. theta energy: -1.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -221.265674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.265674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.265674 (E_RNA) where: Base-Base interactions energy: -149.511 where: short stacking energy: -60.442 Base-Backbone interact. energy: -0.254 local terms energy: -71.500967 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -16.917 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: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -217.539186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.539186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.539186 (E_RNA) where: Base-Base interactions energy: -139.353 where: short stacking energy: -73.964 Base-Backbone interact. energy: -0.081 local terms energy: -78.105835 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -20.424 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: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -177.535599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.535599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.535599 (E_RNA) where: Base-Base interactions energy: -113.153 where: short stacking energy: -45.872 Base-Backbone interact. energy: -1.065 local terms energy: -63.318057 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: -5.724 tors. eta vs tors. theta energy: -12.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -179.662628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.662628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.662628 (E_RNA) where: Base-Base interactions energy: -111.230 where: short stacking energy: -65.565 Base-Backbone interact. energy: -0.014 local terms energy: -68.418222 where: bonds (distance) C4'-P energy: -10.712 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -14.846 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: 94 Temperature: 1.100000 Total energy: -167.915869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.915869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.915869 (E_RNA) where: Base-Base interactions energy: -110.670 where: short stacking energy: -54.726 Base-Backbone interact. energy: -0.105 local terms energy: -57.141102 where: bonds (distance) C4'-P energy: -9.491 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -6.731 tors. eta vs tors. theta energy: -9.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -130.206173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.206173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.206173 (E_RNA) where: Base-Base interactions energy: -74.359 where: short stacking energy: -38.399 Base-Backbone interact. energy: -0.095 local terms energy: -55.752675 where: bonds (distance) C4'-P energy: -11.031 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -5.306 tors. eta vs tors. theta energy: -10.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -86.643420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.643420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.643420 (E_RNA) where: Base-Base interactions energy: -30.071 where: short stacking energy: -28.573 Base-Backbone interact. energy: -0.035 local terms energy: -56.537825 where: bonds (distance) C4'-P energy: -12.984 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -4.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -92.905217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.905217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.905217 (E_RNA) where: Base-Base interactions energy: -46.426 where: short stacking energy: -35.218 Base-Backbone interact. energy: -0.127 local terms energy: -46.352456 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -7.222 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: -1.134 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: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -90.445241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.445241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.445241 (E_RNA) where: Base-Base interactions energy: -47.831 where: short stacking energy: -39.298 Base-Backbone interact. energy: -0.175 local terms energy: -42.439297 where: bonds (distance) C4'-P energy: -8.253 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -10.293 flat angles P-C4'-P energy: -5.060 tors. eta vs tors. theta energy: -3.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -70.791383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.791383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.791383 (E_RNA) where: Base-Base interactions energy: -20.462 where: short stacking energy: -20.462 Base-Backbone interact. energy: -1.003 local terms energy: -49.325999 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -9.329 flat angles C4'-P-C4' energy: -10.810 flat angles P-C4'-P energy: -9.497 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: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -224.596421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.596421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.596421 (E_RNA) where: Base-Base interactions energy: -149.971 where: short stacking energy: -58.506 Base-Backbone interact. energy: -0.026 local terms energy: -74.599457 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -20.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -219.625918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.625918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.625918 (E_RNA) where: Base-Base interactions energy: -143.465 where: short stacking energy: -79.794 Base-Backbone interact. energy: -0.017 local terms energy: -76.144759 where: bonds (distance) C4'-P energy: -11.416 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -21.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -177.470579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.470579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.470579 (E_RNA) where: Base-Base interactions energy: -115.749 where: short stacking energy: -50.155 Base-Backbone interact. energy: -0.039 local terms energy: -61.681872 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -9.917 flat angles P-C4'-P energy: -6.654 tors. eta vs tors. theta energy: -14.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -160.130182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.130182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.130182 (E_RNA) where: Base-Base interactions energy: -97.007 where: short stacking energy: -45.758 Base-Backbone interact. energy: 0.539 local terms energy: -63.662633 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -8.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -167.461950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.461950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.461950 (E_RNA) where: Base-Base interactions energy: -95.142 where: short stacking energy: -51.731 Base-Backbone interact. energy: -0.003 local terms energy: -72.317585 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -15.076 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: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -144.851275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.851275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.851275 (E_RNA) where: Base-Base interactions energy: -85.379 where: short stacking energy: -50.096 Base-Backbone interact. energy: 0.894 local terms energy: -60.366992 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -11.204 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -12.947 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: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -93.937885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.937885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.937885 (E_RNA) where: Base-Base interactions energy: -44.123 where: short stacking energy: -35.431 Base-Backbone interact. energy: -0.003 local terms energy: -49.811832 where: bonds (distance) C4'-P energy: -11.382 bonds (distance) P-C4' energy: -13.083 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -2.983 tors. eta vs tors. theta energy: -7.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -96.872783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.872783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.872783 (E_RNA) where: Base-Base interactions energy: -43.152 where: short stacking energy: -34.879 Base-Backbone interact. energy: 1.165 local terms energy: -54.885683 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -5.164 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -8.323 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: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -90.590581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.590581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.590581 (E_RNA) where: Base-Base interactions energy: -42.954 where: short stacking energy: -25.574 Base-Backbone interact. energy: -1.387 local terms energy: -46.249058 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -14.210 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -2.946 tors. eta vs tors. theta energy: -3.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -71.277272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.277272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.277272 (E_RNA) where: Base-Base interactions energy: -30.466 where: short stacking energy: -26.443 Base-Backbone interact. energy: -0.478 local terms energy: -40.333757 where: bonds (distance) C4'-P energy: -11.101 bonds (distance) P-C4' energy: -11.158 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -4.991 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: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -225.834875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.834875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.834875 (E_RNA) where: Base-Base interactions energy: -149.822 where: short stacking energy: -66.536 Base-Backbone interact. energy: -0.060 local terms energy: -75.953147 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -11.802 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -21.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -220.006012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.006012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.006012 (E_RNA) where: Base-Base interactions energy: -137.418 where: short stacking energy: -78.336 Base-Backbone interact. energy: -0.291 local terms energy: -82.297495 where: bonds (distance) C4'-P energy: -11.384 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -23.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -194.011245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.011245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.011245 (E_RNA) where: Base-Base interactions energy: -124.716 where: short stacking energy: -63.434 Base-Backbone interact. energy: -0.302 local terms energy: -68.993158 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -14.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -169.771185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.771185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.771185 (E_RNA) where: Base-Base interactions energy: -108.773 where: short stacking energy: -52.704 Base-Backbone interact. energy: -0.058 local terms energy: -60.940199 where: bonds (distance) C4'-P energy: -9.416 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -10.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -186.291454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.291454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.291454 (E_RNA) where: Base-Base interactions energy: -115.101 where: short stacking energy: -59.091 Base-Backbone interact. energy: -0.046 local terms energy: -71.144756 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -11.064 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -13.543 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: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -110.392136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.392136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.392136 (E_RNA) where: Base-Base interactions energy: -59.372 where: short stacking energy: -30.419 Base-Backbone interact. energy: -0.079 local terms energy: -50.941347 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -10.299 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -1.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -92.862141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.862141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.862141 (E_RNA) where: Base-Base interactions energy: -39.141 where: short stacking energy: -35.734 Base-Backbone interact. energy: -0.434 local terms energy: -53.286766 where: bonds (distance) C4'-P energy: -10.377 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -12.087 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -1.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -84.164046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.164046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.164046 (E_RNA) where: Base-Base interactions energy: -36.472 where: short stacking energy: -24.673 Base-Backbone interact. energy: 1.382 local terms energy: -49.074219 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -10.773 flat angles P-C4'-P energy: -5.160 tors. eta vs tors. theta energy: -3.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -83.255879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.255879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.255879 (E_RNA) where: Base-Base interactions energy: -36.199 where: short stacking energy: -25.887 Base-Backbone interact. energy: -0.838 local terms energy: -46.218485 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -12.942 flat angles C4'-P-C4' energy: -11.573 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -0.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -72.558528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.558528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.558528 (E_RNA) where: Base-Base interactions energy: -24.615 where: short stacking energy: -19.189 Base-Backbone interact. energy: -0.317 local terms energy: -47.626343 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -12.122 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: 0.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -224.563284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.563284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.563284 (E_RNA) where: Base-Base interactions energy: -142.709 where: short stacking energy: -65.784 Base-Backbone interact. energy: 0.647 local terms energy: -82.501333 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -18.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -221.694074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.694074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.694074 (E_RNA) where: Base-Base interactions energy: -150.070 where: short stacking energy: -73.249 Base-Backbone interact. energy: -0.489 local terms energy: -71.135332 where: bonds (distance) C4'-P energy: -8.498 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -17.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -192.156828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.156828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.156828 (E_RNA) where: Base-Base interactions energy: -120.043 where: short stacking energy: -65.094 Base-Backbone interact. energy: 1.675 local terms energy: -73.788678 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -18.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -188.774008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.774008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.774008 (E_RNA) where: Base-Base interactions energy: -126.031 where: short stacking energy: -61.730 Base-Backbone interact. energy: 1.003 local terms energy: -63.745952 where: bonds (distance) C4'-P energy: -10.236 bonds (distance) P-C4' energy: -10.236 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -14.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -160.833267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.833267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.833267 (E_RNA) where: Base-Base interactions energy: -91.301 where: short stacking energy: -49.288 Base-Backbone interact. energy: -0.503 local terms energy: -69.028407 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -10.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -116.255272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.255272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.255272 (E_RNA) where: Base-Base interactions energy: -58.178 where: short stacking energy: -32.204 Base-Backbone interact. energy: -0.239 local terms energy: -57.838128 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -12.804 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -5.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -83.750329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.750329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.750329 (E_RNA) where: Base-Base interactions energy: -32.245 where: short stacking energy: -29.655 Base-Backbone interact. energy: -0.448 local terms energy: -51.057362 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -13.221 flat angles C4'-P-C4' energy: -12.552 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -2.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -89.701258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.701258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.701258 (E_RNA) where: Base-Base interactions energy: -40.966 where: short stacking energy: -40.966 Base-Backbone interact. energy: 3.701 local terms energy: -52.436006 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -14.527 flat angles C4'-P-C4' energy: -11.594 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -4.258 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: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -87.008707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.008707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.008707 (E_RNA) where: Base-Base interactions energy: -38.038 where: short stacking energy: -18.608 Base-Backbone interact. energy: -0.043 local terms energy: -48.927797 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -10.704 flat angles P-C4'-P energy: -5.776 tors. eta vs tors. theta energy: -2.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -75.311549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.311549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.311549 (E_RNA) where: Base-Base interactions energy: -31.280 where: short stacking energy: -25.255 Base-Backbone interact. energy: -0.562 local terms energy: -43.469957 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -13.239 flat angles P-C4'-P energy: -3.123 tors. eta vs tors. theta energy: 1.026 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: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -219.654505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.654505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.654505 (E_RNA) where: Base-Base interactions energy: -141.931 where: short stacking energy: -66.848 Base-Backbone interact. energy: -0.330 local terms energy: -77.393929 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -20.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -216.305942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.305942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.305942 (E_RNA) where: Base-Base interactions energy: -143.342 where: short stacking energy: -60.091 Base-Backbone interact. energy: -0.048 local terms energy: -72.916253 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -16.700 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: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -204.986705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.986705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.986705 (E_RNA) where: Base-Base interactions energy: -134.577 where: short stacking energy: -75.322 Base-Backbone interact. energy: -0.579 local terms energy: -69.830288 where: bonds (distance) C4'-P energy: -9.871 bonds (distance) P-C4' energy: -14.527 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -20.706 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: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -172.023168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.023168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.023168 (E_RNA) where: Base-Base interactions energy: -95.782 where: short stacking energy: -49.569 Base-Backbone interact. energy: -0.212 local terms energy: -76.029767 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -13.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -106.755691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.755691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.755691 (E_RNA) where: Base-Base interactions energy: -52.074 where: short stacking energy: -40.407 Base-Backbone interact. energy: 1.262 local terms energy: -55.943749 where: bonds (distance) C4'-P energy: -10.912 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -3.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -175.085693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.085693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.085693 (E_RNA) where: Base-Base interactions energy: -107.923 where: short stacking energy: -53.373 Base-Backbone interact. energy: -0.083 local terms energy: -67.079172 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -12.148 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -12.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -82.140976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.140976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.140976 (E_RNA) where: Base-Base interactions energy: -34.389 where: short stacking energy: -31.113 Base-Backbone interact. energy: -0.048 local terms energy: -47.703787 where: bonds (distance) C4'-P energy: -7.870 bonds (distance) P-C4' energy: -12.567 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: -3.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -93.678366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.678366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.678366 (E_RNA) where: Base-Base interactions energy: -36.104 where: short stacking energy: -36.104 Base-Backbone interact. energy: 2.053 local terms energy: -59.627328 where: bonds (distance) C4'-P energy: -12.365 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -6.459 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: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -81.596561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.596561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.596561 (E_RNA) where: Base-Base interactions energy: -29.438 where: short stacking energy: -29.068 Base-Backbone interact. energy: -0.096 local terms energy: -52.062472 where: bonds (distance) C4'-P energy: -12.079 bonds (distance) P-C4' energy: -13.397 flat angles C4'-P-C4' energy: -11.988 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -4.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -75.115570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.115570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.115570 (E_RNA) where: Base-Base interactions energy: -38.193 where: short stacking energy: -24.695 Base-Backbone interact. energy: 1.909 local terms energy: -38.831119 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -0.853 tors. eta vs tors. theta energy: 1.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -225.661547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.661547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.661547 (E_RNA) where: Base-Base interactions energy: -144.414 where: short stacking energy: -72.910 Base-Backbone interact. energy: -1.684 local terms energy: -79.563343 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -21.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -212.502899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.502899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.502899 (E_RNA) where: Base-Base interactions energy: -140.909 where: short stacking energy: -62.714 Base-Backbone interact. energy: -0.114 local terms energy: -71.479899 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -14.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -196.619453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.619453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.619453 (E_RNA) where: Base-Base interactions energy: -132.390 where: short stacking energy: -55.191 Base-Backbone interact. energy: -0.010 local terms energy: -64.219343 where: bonds (distance) C4'-P energy: -11.778 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -14.290 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -12.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -174.065765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.065765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.065765 (E_RNA) where: Base-Base interactions energy: -105.177 where: short stacking energy: -60.024 Base-Backbone interact. energy: -0.057 local terms energy: -68.831983 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -14.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -105.650891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.650891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.650891 (E_RNA) where: Base-Base interactions energy: -42.193 where: short stacking energy: -42.193 Base-Backbone interact. energy: -0.005 local terms energy: -63.452880 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -14.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -158.495084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.495084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.495084 (E_RNA) where: Base-Base interactions energy: -97.892 where: short stacking energy: -46.169 Base-Backbone interact. energy: -0.418 local terms energy: -60.185112 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -12.477 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -8.775 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: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -101.815539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.815539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.815539 (E_RNA) where: Base-Base interactions energy: -63.683 where: short stacking energy: -41.036 Base-Backbone interact. energy: 0.421 local terms energy: -38.554349 where: bonds (distance) C4'-P energy: -5.906 bonds (distance) P-C4' energy: -9.727 flat angles C4'-P-C4' energy: -4.355 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -4.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -97.744523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.744523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.744523 (E_RNA) where: Base-Base interactions energy: -30.553 where: short stacking energy: -30.553 Base-Backbone interact. energy: -0.026 local terms energy: -67.166117 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -13.371 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -11.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -80.435724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.435724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.435724 (E_RNA) where: Base-Base interactions energy: -24.336 where: short stacking energy: -23.731 Base-Backbone interact. energy: -0.112 local terms energy: -55.988051 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -12.701 flat angles P-C4'-P energy: -6.906 tors. eta vs tors. theta energy: -5.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -69.904331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.904331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.904331 (E_RNA) where: Base-Base interactions energy: -28.804 where: short stacking energy: -28.804 Base-Backbone interact. energy: -0.579 local terms energy: -40.521483 where: bonds (distance) C4'-P energy: -7.023 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -8.105 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -2.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -224.717797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.717797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.717797 (E_RNA) where: Base-Base interactions energy: -143.127 where: short stacking energy: -75.856 Base-Backbone interact. energy: -0.092 local terms energy: -81.499102 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -22.467 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: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -210.648110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.648110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.648110 (E_RNA) where: Base-Base interactions energy: -137.030 where: short stacking energy: -57.803 Base-Backbone interact. energy: -0.869 local terms energy: -72.748550 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -13.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -199.056679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.056679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.056679 (E_RNA) where: Base-Base interactions energy: -127.515 where: short stacking energy: -55.426 Base-Backbone interact. energy: -0.645 local terms energy: -70.896853 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -16.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -172.073100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.073100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.073100 (E_RNA) where: Base-Base interactions energy: -103.744 where: short stacking energy: -51.774 Base-Backbone interact. energy: 1.830 local terms energy: -70.158961 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -15.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -158.633253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.633253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.633253 (E_RNA) where: Base-Base interactions energy: -99.071 where: short stacking energy: -52.094 Base-Backbone interact. energy: -0.081 local terms energy: -59.480539 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -11.473 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -5.338 tors. eta vs tors. theta energy: -12.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -106.036184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.036184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.036184 (E_RNA) where: Base-Base interactions energy: -52.953 where: short stacking energy: -32.330 Base-Backbone interact. energy: -1.759 local terms energy: -51.323967 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -12.569 flat angles P-C4'-P energy: -5.812 tors. eta vs tors. theta energy: -4.815 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: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -109.794251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.794251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.794251 (E_RNA) where: Base-Base interactions energy: -55.034 where: short stacking energy: -30.916 Base-Backbone interact. energy: -3.807 local terms energy: -50.953243 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -12.237 flat angles C4'-P-C4' energy: -11.345 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -2.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -88.652882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.652882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.652882 (E_RNA) where: Base-Base interactions energy: -35.113 where: short stacking energy: -34.903 Base-Backbone interact. energy: -0.025 local terms energy: -53.514832 where: bonds (distance) C4'-P energy: -9.561 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -12.383 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -4.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -80.060347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.060347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.060347 (E_RNA) where: Base-Base interactions energy: -33.492 where: short stacking energy: -14.588 Base-Backbone interact. energy: -1.062 local terms energy: -45.505771 where: bonds (distance) C4'-P energy: -12.734 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -12.138 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: 4.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -74.850273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.850273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.850273 (E_RNA) where: Base-Base interactions energy: -29.595 where: short stacking energy: -18.740 Base-Backbone interact. energy: -0.354 local terms energy: -44.901632 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -4.587 tors. eta vs tors. theta energy: 4.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -218.477602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.477602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.477602 (E_RNA) where: Base-Base interactions energy: -137.974 where: short stacking energy: -67.899 Base-Backbone interact. energy: -0.073 local terms energy: -80.431007 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -21.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -202.140159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.140159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.140159 (E_RNA) where: Base-Base interactions energy: -122.182 where: short stacking energy: -69.544 Base-Backbone interact. energy: -0.100 local terms energy: -79.858288 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -22.047 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: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -204.367236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.367236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.367236 (E_RNA) where: Base-Base interactions energy: -134.743 where: short stacking energy: -56.219 Base-Backbone interact. energy: -0.404 local terms energy: -69.220231 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -14.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -160.660654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.660654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.660654 (E_RNA) where: Base-Base interactions energy: -94.044 where: short stacking energy: -49.122 Base-Backbone interact. energy: -0.582 local terms energy: -66.034829 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -12.604 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -9.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -171.044132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.044132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.044132 (E_RNA) where: Base-Base interactions energy: -114.624 where: short stacking energy: -60.735 Base-Backbone interact. energy: -0.007 local terms energy: -56.412427 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -8.863 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -14.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -151.707255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.707255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.707255 (E_RNA) where: Base-Base interactions energy: -93.121 where: short stacking energy: -51.263 Base-Backbone interact. energy: -0.012 local terms energy: -58.574081 where: bonds (distance) C4'-P energy: -9.899 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -9.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -107.508323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.508323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.508323 (E_RNA) where: Base-Base interactions energy: -44.932 where: short stacking energy: -35.556 Base-Backbone interact. energy: -0.028 local terms energy: -62.547867 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -10.924 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -4.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -89.643653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.643653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.643653 (E_RNA) where: Base-Base interactions energy: -36.655 where: short stacking energy: -32.963 Base-Backbone interact. energy: -0.756 local terms energy: -52.232689 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -8.672 flat angles P-C4'-P energy: -4.132 tors. eta vs tors. theta energy: -8.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -85.066241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.066241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.066241 (E_RNA) where: Base-Base interactions energy: -28.625 where: short stacking energy: -28.625 Base-Backbone interact. energy: -0.143 local terms energy: -56.298260 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -11.467 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -1.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -82.670386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.670386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.670386 (E_RNA) where: Base-Base interactions energy: -36.416 where: short stacking energy: -27.164 Base-Backbone interact. energy: -0.339 local terms energy: -45.916073 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -11.400 flat angles C4'-P-C4' energy: -9.686 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: 2.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -220.692536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.692536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.692536 (E_RNA) where: Base-Base interactions energy: -140.225 where: short stacking energy: -72.759 Base-Backbone interact. energy: -0.013 local terms energy: -80.455318 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -23.796 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: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -203.957391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.957391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.957391 (E_RNA) where: Base-Base interactions energy: -133.057 where: short stacking energy: -59.436 Base-Backbone interact. energy: -0.152 local terms energy: -70.748126 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -18.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -195.598276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.598276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.598276 (E_RNA) where: Base-Base interactions energy: -125.698 where: short stacking energy: -59.991 Base-Backbone interact. energy: -0.028 local terms energy: -69.872475 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -12.372 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -19.180 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: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -153.615381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.615381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.615381 (E_RNA) where: Base-Base interactions energy: -96.245 where: short stacking energy: -58.427 Base-Backbone interact. energy: -0.377 local terms energy: -56.993535 where: bonds (distance) C4'-P energy: -9.368 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -8.596 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -13.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -154.465100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.465100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.465100 (E_RNA) where: Base-Base interactions energy: -90.702 where: short stacking energy: -36.197 Base-Backbone interact. energy: -0.132 local terms energy: -63.630255 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -6.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -147.951491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.951491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.951491 (E_RNA) where: Base-Base interactions energy: -81.922 where: short stacking energy: -43.738 Base-Backbone interact. energy: -0.080 local terms energy: -65.949097 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -11.884 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: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -110.900104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.900104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.900104 (E_RNA) where: Base-Base interactions energy: -63.708 where: short stacking energy: -40.124 Base-Backbone interact. energy: -0.056 local terms energy: -47.135561 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -9.904 flat angles C4'-P-C4' energy: -9.904 flat angles P-C4'-P energy: -5.300 tors. eta vs tors. theta energy: -8.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -87.137956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.137956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.137956 (E_RNA) where: Base-Base interactions energy: -40.471 where: short stacking energy: -26.173 Base-Backbone interact. energy: -0.207 local terms energy: -46.460711 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -11.125 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: -0.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -81.596997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.596997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.596997 (E_RNA) where: Base-Base interactions energy: -34.267 where: short stacking energy: -34.267 Base-Backbone interact. energy: -0.044 local terms energy: -47.285911 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -12.176 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -1.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -73.690465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.690465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.690465 (E_RNA) where: Base-Base interactions energy: -20.402 where: short stacking energy: -20.402 Base-Backbone interact. energy: -0.182 local terms energy: -53.107020 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -13.139 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -7.816 tors. eta vs tors. theta energy: -1.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -224.009792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.009792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.009792 (E_RNA) where: Base-Base interactions energy: -143.671 where: short stacking energy: -71.651 Base-Backbone interact. energy: -0.021 local terms energy: -80.318033 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: -22.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -207.703518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.703518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.703518 (E_RNA) where: Base-Base interactions energy: -129.557 where: short stacking energy: -63.129 Base-Backbone interact. energy: -0.770 local terms energy: -77.376214 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -13.378 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -21.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -193.076574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.076574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.076574 (E_RNA) where: Base-Base interactions energy: -121.839 where: short stacking energy: -53.553 Base-Backbone interact. energy: -0.034 local terms energy: -71.203930 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -15.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -172.012517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.012517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.012517 (E_RNA) where: Base-Base interactions energy: -104.601 where: short stacking energy: -63.457 Base-Backbone interact. energy: -0.029 local terms energy: -67.382353 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -13.254 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -13.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -157.140980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.140980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.140980 (E_RNA) where: Base-Base interactions energy: -88.129 where: short stacking energy: -50.162 Base-Backbone interact. energy: -0.667 local terms energy: -68.345561 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -10.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -157.511024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.511024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.511024 (E_RNA) where: Base-Base interactions energy: -90.533 where: short stacking energy: -53.325 Base-Backbone interact. energy: -0.276 local terms energy: -66.702076 where: bonds (distance) C4'-P energy: -9.774 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -15.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -82.971397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.971397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.971397 (E_RNA) where: Base-Base interactions energy: -32.702 where: short stacking energy: -21.756 Base-Backbone interact. energy: -0.301 local terms energy: -49.968672 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -11.238 flat angles P-C4'-P energy: -7.299 tors. eta vs tors. theta energy: -1.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -82.107084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.107084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.107084 (E_RNA) where: Base-Base interactions energy: -34.923 where: short stacking energy: -30.194 Base-Backbone interact. energy: 0.851 local terms energy: -48.035840 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -10.172 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: 4.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -91.941905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.941905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.941905 (E_RNA) where: Base-Base interactions energy: -39.328 where: short stacking energy: -39.328 Base-Backbone interact. energy: -0.034 local terms energy: -52.580329 where: bonds (distance) C4'-P energy: -7.353 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -3.022 tors. eta vs tors. theta energy: -12.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -84.162766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.162766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.162766 (E_RNA) where: Base-Base interactions energy: -44.948 where: short stacking energy: -31.154 Base-Backbone interact. energy: -0.134 local terms energy: -39.081175 where: bonds (distance) C4'-P energy: -6.882 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -11.670 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: 1.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -212.099059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.099059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.099059 (E_RNA) where: Base-Base interactions energy: -132.486 where: short stacking energy: -67.234 Base-Backbone interact. energy: -0.037 local terms energy: -79.575600 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -21.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -206.453446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.453446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.453446 (E_RNA) where: Base-Base interactions energy: -135.512 where: short stacking energy: -74.510 Base-Backbone interact. energy: -0.174 local terms energy: -70.766880 where: bonds (distance) C4'-P energy: -8.955 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -21.337 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: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -186.317603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.317603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.317603 (E_RNA) where: Base-Base interactions energy: -112.701 where: short stacking energy: -53.207 Base-Backbone interact. energy: -0.699 local terms energy: -72.916979 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -13.213 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: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -186.871757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.871757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.871757 (E_RNA) where: Base-Base interactions energy: -114.102 where: short stacking energy: -58.822 Base-Backbone interact. energy: -2.037 local terms energy: -70.733686 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -14.072 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -17.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -162.823651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.823651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.823651 (E_RNA) where: Base-Base interactions energy: -99.673 where: short stacking energy: -53.257 Base-Backbone interact. energy: -0.234 local terms energy: -62.916487 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -12.100 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -6.960 tors. eta vs tors. theta energy: -15.822 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: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -157.881664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.881664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.881664 (E_RNA) where: Base-Base interactions energy: -93.330 where: short stacking energy: -44.996 Base-Backbone interact. energy: 0.501 local terms energy: -65.052215 where: bonds (distance) C4'-P energy: -8.347 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -9.006 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -16.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -108.027021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.027021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.027021 (E_RNA) where: Base-Base interactions energy: -48.824 where: short stacking energy: -48.824 Base-Backbone interact. energy: -0.003 local terms energy: -59.199973 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -8.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -90.582992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.582992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.582992 (E_RNA) where: Base-Base interactions energy: -41.913 where: short stacking energy: -26.997 Base-Backbone interact. energy: -0.576 local terms energy: -48.093902 where: bonds (distance) C4'-P energy: -8.605 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -4.189 tors. eta vs tors. theta energy: -4.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -86.265943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.265943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.265943 (E_RNA) where: Base-Base interactions energy: -45.506 where: short stacking energy: -35.511 Base-Backbone interact. energy: 1.371 local terms energy: -42.130536 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -9.945 flat angles P-C4'-P energy: -2.370 tors. eta vs tors. theta energy: 0.670 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: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -73.095564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.095564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.095564 (E_RNA) where: Base-Base interactions energy: -23.995 where: short stacking energy: -23.995 Base-Backbone interact. energy: -0.113 local terms energy: -48.986652 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -9.153 flat angles P-C4'-P energy: -0.195 tors. eta vs tors. theta energy: -7.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -223.421183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.421183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.421183 (E_RNA) where: Base-Base interactions energy: -141.993 where: short stacking energy: -74.023 Base-Backbone interact. energy: -0.028 local terms energy: -81.400609 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -20.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -206.137065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.137065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.137065 (E_RNA) where: Base-Base interactions energy: -132.271 where: short stacking energy: -67.553 Base-Backbone interact. energy: -0.019 local terms energy: -73.846334 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -19.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -190.265140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.265140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.265140 (E_RNA) where: Base-Base interactions energy: -113.043 where: short stacking energy: -74.534 Base-Backbone interact. energy: -0.038 local terms energy: -77.183413 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -16.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -192.291116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.291116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.291116 (E_RNA) where: Base-Base interactions energy: -120.861 where: short stacking energy: -63.140 Base-Backbone interact. energy: -0.340 local terms energy: -71.090652 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -6.749 tors. eta vs tors. theta energy: -19.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -151.067762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.067762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.067762 (E_RNA) where: Base-Base interactions energy: -98.264 where: short stacking energy: -50.958 Base-Backbone interact. energy: -0.081 local terms energy: -52.722930 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -13.467 flat angles C4'-P-C4' energy: -10.763 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -8.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -104.444305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.444305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.444305 (E_RNA) where: Base-Base interactions energy: -51.665 where: short stacking energy: -37.956 Base-Backbone interact. energy: 0.881 local terms energy: -53.660430 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -14.251 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -5.757 tors. eta vs tors. theta energy: -5.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -115.858564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.858564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.858564 (E_RNA) where: Base-Base interactions energy: -61.425 where: short stacking energy: -35.394 Base-Backbone interact. energy: -0.173 local terms energy: -54.260858 where: bonds (distance) C4'-P energy: -11.221 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -6.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -80.051863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.051863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.051863 (E_RNA) where: Base-Base interactions energy: -22.457 where: short stacking energy: -19.256 Base-Backbone interact. energy: -0.257 local terms energy: -57.338322 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: 1.170 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: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -83.771729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.771729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.771729 (E_RNA) where: Base-Base interactions energy: -37.340 where: short stacking energy: -32.767 Base-Backbone interact. energy: 0.286 local terms energy: -46.717532 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -13.774 flat angles C4'-P-C4' energy: -9.738 flat angles P-C4'-P energy: -6.131 tors. eta vs tors. theta energy: -3.509 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: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -75.435712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.435712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.435712 (E_RNA) where: Base-Base interactions energy: -24.937 where: short stacking energy: -21.834 Base-Backbone interact. energy: 0.168 local terms energy: -50.667691 where: bonds (distance) C4'-P energy: -10.898 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -8.136 tors. eta vs tors. theta energy: -1.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -225.095523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.095523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.095523 (E_RNA) where: Base-Base interactions energy: -143.429 where: short stacking energy: -75.280 Base-Backbone interact. energy: -0.031 local terms energy: -81.635078 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -21.094 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: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -199.632649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.632649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.632649 (E_RNA) where: Base-Base interactions energy: -132.640 where: short stacking energy: -55.796 Base-Backbone interact. energy: 0.161 local terms energy: -67.153962 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -13.204 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -12.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -170.575213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.575213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.575213 (E_RNA) where: Base-Base interactions energy: -97.823 where: short stacking energy: -63.606 Base-Backbone interact. energy: -1.390 local terms energy: -71.362283 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -17.384 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: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -190.740778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.740778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.740778 (E_RNA) where: Base-Base interactions energy: -113.538 where: short stacking energy: -56.346 Base-Backbone interact. energy: -0.726 local terms energy: -76.476898 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -18.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -149.761049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.761049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.761049 (E_RNA) where: Base-Base interactions energy: -84.600 where: short stacking energy: -45.161 Base-Backbone interact. energy: -0.035 local terms energy: -65.126414 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -12.187 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -10.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -101.241584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.241584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.241584 (E_RNA) where: Base-Base interactions energy: -42.600 where: short stacking energy: -39.506 Base-Backbone interact. energy: -0.085 local terms energy: -58.556078 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -11.192 flat angles C4'-P-C4' energy: -9.189 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -10.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -88.261403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.261403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.261403 (E_RNA) where: Base-Base interactions energy: -34.974 where: short stacking energy: -30.350 Base-Backbone interact. energy: -0.028 local terms energy: -53.258632 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -12.333 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: 0.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -87.017510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.017510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.017510 (E_RNA) where: Base-Base interactions energy: -27.612 where: short stacking energy: -27.297 Base-Backbone interact. energy: 0.063 local terms energy: -59.467630 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -3.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -71.747274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.747274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.747274 (E_RNA) where: Base-Base interactions energy: -24.415 where: short stacking energy: -24.415 Base-Backbone interact. energy: -0.132 local terms energy: -47.199982 where: bonds (distance) C4'-P energy: -9.800 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -9.234 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: 1.527 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: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -82.073344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.073344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.073344 (E_RNA) where: Base-Base interactions energy: -30.438 where: short stacking energy: -27.731 Base-Backbone interact. energy: -0.581 local terms energy: -51.054129 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -12.243 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: -1.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -225.856232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.856232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.856232 (E_RNA) where: Base-Base interactions energy: -141.230 where: short stacking energy: -75.963 Base-Backbone interact. energy: -0.011 local terms energy: -84.614904 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -22.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -194.697735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.697735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.697735 (E_RNA) where: Base-Base interactions energy: -120.914 where: short stacking energy: -73.288 Base-Backbone interact. energy: -0.007 local terms energy: -73.776716 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -19.366 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: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -192.091899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.091899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.091899 (E_RNA) where: Base-Base interactions energy: -120.784 where: short stacking energy: -68.167 Base-Backbone interact. energy: -0.637 local terms energy: -70.670247 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -11.917 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -17.046 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: 107 Temperature: 1.050000 Total energy: -179.629125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.629125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.629125 (E_RNA) where: Base-Base interactions energy: -104.260 where: short stacking energy: -63.824 Base-Backbone interact. energy: -0.032 local terms energy: -75.336880 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -16.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -163.015734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.015734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.015734 (E_RNA) where: Base-Base interactions energy: -103.788 where: short stacking energy: -44.862 Base-Backbone interact. energy: 0.177 local terms energy: -59.404385 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -11.458 flat angles C4'-P-C4' energy: -10.774 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -8.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -96.509276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.509276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.509276 (E_RNA) where: Base-Base interactions energy: -37.182 where: short stacking energy: -37.182 Base-Backbone interact. energy: 0.623 local terms energy: -59.950274 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -10.189 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -9.483 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: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -90.652019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.652019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.652019 (E_RNA) where: Base-Base interactions energy: -43.683 where: short stacking energy: -33.809 Base-Backbone interact. energy: 0.175 local terms energy: -47.143736 where: bonds (distance) C4'-P energy: -10.199 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -12.758 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -2.115 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: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -101.165970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.165970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.165970 (E_RNA) where: Base-Base interactions energy: -41.578 where: short stacking energy: -39.005 Base-Backbone interact. energy: -0.146 local terms energy: -59.441919 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -8.931 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -10.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -75.074378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.074378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.074378 (E_RNA) where: Base-Base interactions energy: -23.247 where: short stacking energy: -23.247 Base-Backbone interact. energy: -0.059 local terms energy: -51.768064 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -1.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -70.983838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.983838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.983838 (E_RNA) where: Base-Base interactions energy: -23.893 where: short stacking energy: -18.662 Base-Backbone interact. energy: -0.705 local terms energy: -46.385479 where: bonds (distance) C4'-P energy: -8.974 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -12.072 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -1.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -221.119416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.119416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.119416 (E_RNA) where: Base-Base interactions energy: -141.119 where: short stacking energy: -71.974 Base-Backbone interact. energy: -0.003 local terms energy: -79.997595 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -22.991 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: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -202.836172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.836172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.836172 (E_RNA) where: Base-Base interactions energy: -130.571 where: short stacking energy: -62.939 Base-Backbone interact. energy: -0.010 local terms energy: -72.255441 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -15.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -171.653683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.653683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.653683 (E_RNA) where: Base-Base interactions energy: -101.888 where: short stacking energy: -51.148 Base-Backbone interact. energy: -0.036 local terms energy: -69.729043 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -10.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -186.412457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.412457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.412457 (E_RNA) where: Base-Base interactions energy: -116.740 where: short stacking energy: -53.808 Base-Backbone interact. energy: -0.294 local terms energy: -69.378794 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -12.716 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -15.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -168.268673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.268673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.268673 (E_RNA) where: Base-Base interactions energy: -102.467 where: short stacking energy: -53.249 Base-Backbone interact. energy: -0.403 local terms energy: -65.398410 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -9.388 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -15.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -96.631066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.631066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.631066 (E_RNA) where: Base-Base interactions energy: -38.115 where: short stacking energy: -38.115 Base-Backbone interact. energy: -0.043 local terms energy: -58.472658 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -10.618 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -8.334 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: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -88.976787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.976787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.976787 (E_RNA) where: Base-Base interactions energy: -37.383 where: short stacking energy: -34.473 Base-Backbone interact. energy: -0.005 local terms energy: -51.589409 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -10.886 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -5.109 tors. eta vs tors. theta energy: -5.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -90.637722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.637722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.637722 (E_RNA) where: Base-Base interactions energy: -36.173 where: short stacking energy: -35.605 Base-Backbone interact. energy: -0.026 local terms energy: -54.438753 where: bonds (distance) C4'-P energy: -12.065 bonds (distance) P-C4' energy: -12.670 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -5.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -81.940455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.940455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.940455 (E_RNA) where: Base-Base interactions energy: -36.454 where: short stacking energy: -29.380 Base-Backbone interact. energy: -0.208 local terms energy: -45.278401 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -9.644 flat angles P-C4'-P energy: -2.219 tors. eta vs tors. theta energy: -4.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -86.901742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.901742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.901742 (E_RNA) where: Base-Base interactions energy: -36.230 where: short stacking energy: -35.342 Base-Backbone interact. energy: -0.094 local terms energy: -50.577812 where: bonds (distance) C4'-P energy: -12.427 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -9.620 flat angles P-C4'-P energy: -6.387 tors. eta vs tors. theta energy: -7.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -199.038344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.038344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.038344 (E_RNA) where: Base-Base interactions energy: -128.706 where: short stacking energy: -72.554 Base-Backbone interact. energy: 0.141 local terms energy: -70.473102 where: bonds (distance) C4'-P energy: -11.499 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -17.302 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: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -204.626125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.626125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.626125 (E_RNA) where: Base-Base interactions energy: -130.189 where: short stacking energy: -69.398 Base-Backbone interact. energy: -0.003 local terms energy: -74.433889 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -17.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -161.095252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.095252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.095252 (E_RNA) where: Base-Base interactions energy: -96.340 where: short stacking energy: -42.878 Base-Backbone interact. energy: -0.323 local terms energy: -64.432565 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -12.083 flat angles C4'-P-C4' energy: -12.479 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -12.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -178.682176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.682176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.682176 (E_RNA) where: Base-Base interactions energy: -108.744 where: short stacking energy: -48.224 Base-Backbone interact. energy: -0.024 local terms energy: -69.914216 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -14.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -162.601487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.601487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.601487 (E_RNA) where: Base-Base interactions energy: -93.139 where: short stacking energy: -53.389 Base-Backbone interact. energy: -1.258 local terms energy: -68.204405 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -16.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -88.460588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.460588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.460588 (E_RNA) where: Base-Base interactions energy: -31.081 where: short stacking energy: -31.081 Base-Backbone interact. energy: -0.104 local terms energy: -57.276124 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -8.698 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -6.295 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: 109 Temperature: 1.200000 Total energy: -116.111595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.111595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.111595 (E_RNA) where: Base-Base interactions energy: -73.270 where: short stacking energy: -25.623 Base-Backbone interact. energy: -0.152 local terms energy: -42.690002 where: bonds (distance) C4'-P energy: -9.950 bonds (distance) P-C4' energy: -8.153 flat angles C4'-P-C4' energy: -11.303 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -4.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -79.991483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.991483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.991483 (E_RNA) where: Base-Base interactions energy: -26.631 where: short stacking energy: -26.631 Base-Backbone interact. energy: 4.008 local terms energy: -57.368588 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -12.125 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -3.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -79.501833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.501833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.501833 (E_RNA) where: Base-Base interactions energy: -25.028 where: short stacking energy: -22.948 Base-Backbone interact. energy: -0.106 local terms energy: -54.368050 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -12.374 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -0.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -86.139919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.139919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.139919 (E_RNA) where: Base-Base interactions energy: -36.500 where: short stacking energy: -29.599 Base-Backbone interact. energy: 0.279 local terms energy: -49.918259 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -12.418 flat angles C4'-P-C4' energy: -11.432 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: -6.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -209.492688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.492688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.492688 (E_RNA) where: Base-Base interactions energy: -130.232 where: short stacking energy: -69.032 Base-Backbone interact. energy: -0.025 local terms energy: -79.234911 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -18.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -205.608053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.608053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.608053 (E_RNA) where: Base-Base interactions energy: -132.179 where: short stacking energy: -60.545 Base-Backbone interact. energy: -2.303 local terms energy: -71.125929 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -15.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -199.784394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.784394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.784394 (E_RNA) where: Base-Base interactions energy: -124.567 where: short stacking energy: -72.621 Base-Backbone interact. energy: -0.684 local terms energy: -74.534081 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -11.039 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -19.074 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: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -170.079392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.079392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.079392 (E_RNA) where: Base-Base interactions energy: -109.176 where: short stacking energy: -55.532 Base-Backbone interact. energy: -0.789 local terms energy: -60.114212 where: bonds (distance) C4'-P energy: -11.147 bonds (distance) P-C4' energy: -11.912 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -6.946 tors. eta vs tors. theta energy: -14.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -145.300271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.300271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.300271 (E_RNA) where: Base-Base interactions energy: -86.576 where: short stacking energy: -48.783 Base-Backbone interact. energy: -0.409 local terms energy: -58.314948 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -11.043 flat angles C4'-P-C4' energy: -9.889 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -10.777 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: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -103.785459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.785459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.785459 (E_RNA) where: Base-Base interactions energy: -41.156 where: short stacking energy: -39.227 Base-Backbone interact. energy: -0.145 local terms energy: -62.484706 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -14.123 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -7.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -92.270085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.270085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.270085 (E_RNA) where: Base-Base interactions energy: -44.346 where: short stacking energy: -37.723 Base-Backbone interact. energy: -0.210 local terms energy: -47.714101 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -10.822 flat angles P-C4'-P energy: -7.344 tors. eta vs tors. theta energy: -1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -104.693327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.693327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.693327 (E_RNA) where: Base-Base interactions energy: -61.290 where: short stacking energy: -28.345 Base-Backbone interact. energy: -0.270 local terms energy: -43.133504 where: bonds (distance) C4'-P energy: -9.176 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -7.179 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -3.217 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: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -78.160395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.160395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.160395 (E_RNA) where: Base-Base interactions energy: -33.788 where: short stacking energy: -17.465 Base-Backbone interact. energy: -0.335 local terms energy: -44.037542 where: bonds (distance) C4'-P energy: -10.898 bonds (distance) P-C4' energy: -12.455 flat angles C4'-P-C4' energy: -7.752 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -4.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -79.604760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.604760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.604760 (E_RNA) where: Base-Base interactions energy: -38.682 where: short stacking energy: -38.269 Base-Backbone interact. energy: -0.206 local terms energy: -40.717551 where: bonds (distance) C4'-P energy: -9.974 bonds (distance) P-C4' energy: -11.830 flat angles C4'-P-C4' energy: -8.699 flat angles P-C4'-P energy: -6.220 tors. eta vs tors. theta energy: -3.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -210.085599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.085599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.085599 (E_RNA) where: Base-Base interactions energy: -136.137 where: short stacking energy: -65.379 Base-Backbone interact. energy: -0.033 local terms energy: -73.915527 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -12.338 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -19.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -203.631126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.631126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.631126 (E_RNA) where: Base-Base interactions energy: -133.270 where: short stacking energy: -61.038 Base-Backbone interact. energy: -0.001 local terms energy: -70.360033 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -17.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -210.578375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.578375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.578375 (E_RNA) where: Base-Base interactions energy: -127.271 where: short stacking energy: -66.095 Base-Backbone interact. energy: -0.392 local terms energy: -82.915617 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -21.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -174.337892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.337892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.337892 (E_RNA) where: Base-Base interactions energy: -109.510 where: short stacking energy: -60.637 Base-Backbone interact. energy: -0.240 local terms energy: -64.588118 where: bonds (distance) C4'-P energy: -11.698 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -5.276 tors. eta vs tors. theta energy: -15.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -154.413371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.413371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.413371 (E_RNA) where: Base-Base interactions energy: -93.124 where: short stacking energy: -52.293 Base-Backbone interact. energy: -0.269 local terms energy: -61.020641 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -11.483 flat angles C4'-P-C4' energy: -12.290 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -10.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -99.141875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.141875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.141875 (E_RNA) where: Base-Base interactions energy: -37.242 where: short stacking energy: -37.242 Base-Backbone interact. energy: -0.065 local terms energy: -61.835010 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -3.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -99.089546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.089546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.089546 (E_RNA) where: Base-Base interactions energy: -43.134 where: short stacking energy: -41.795 Base-Backbone interact. energy: -0.324 local terms energy: -55.631039 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -2.142 tors. eta vs tors. theta energy: -9.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -91.704924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.704924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.704924 (E_RNA) where: Base-Base interactions energy: -45.605 where: short stacking energy: -35.164 Base-Backbone interact. energy: 0.444 local terms energy: -46.544241 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -4.411 tors. eta vs tors. theta energy: -1.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -87.729905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.729905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.729905 (E_RNA) where: Base-Base interactions energy: -49.055 where: short stacking energy: -27.975 Base-Backbone interact. energy: -0.292 local terms energy: -38.382804 where: bonds (distance) C4'-P energy: -11.007 bonds (distance) P-C4' energy: -10.984 flat angles C4'-P-C4' energy: -7.325 flat angles P-C4'-P energy: -6.872 tors. eta vs tors. theta energy: -2.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -82.484579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.484579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.484579 (E_RNA) where: Base-Base interactions energy: -41.453 where: short stacking energy: -41.453 Base-Backbone interact. energy: -0.007 local terms energy: -41.024678 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -13.118 flat angles C4'-P-C4' energy: -10.441 flat angles P-C4'-P energy: -2.449 tors. eta vs tors. theta energy: -1.307 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: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -216.886120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.886120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.886120 (E_RNA) where: Base-Base interactions energy: -136.248 where: short stacking energy: -72.896 Base-Backbone interact. energy: -0.707 local terms energy: -79.931571 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -18.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -217.515950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.515950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.515950 (E_RNA) where: Base-Base interactions energy: -143.546 where: short stacking energy: -74.543 Base-Backbone interact. energy: -0.004 local terms energy: -73.966665 where: bonds (distance) C4'-P energy: -10.579 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -18.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -211.676415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.676415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.676415 (E_RNA) where: Base-Base interactions energy: -132.634 where: short stacking energy: -66.695 Base-Backbone interact. energy: -0.078 local terms energy: -78.965051 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -21.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -190.109343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.109343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.109343 (E_RNA) where: Base-Base interactions energy: -126.362 where: short stacking energy: -66.301 Base-Backbone interact. energy: 1.463 local terms energy: -65.210665 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -13.010 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: -12.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -168.935130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.935130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.935130 (E_RNA) where: Base-Base interactions energy: -106.418 where: short stacking energy: -52.881 Base-Backbone interact. energy: -1.404 local terms energy: -61.113562 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -9.924 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -13.704 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: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -105.165364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.165364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.165364 (E_RNA) where: Base-Base interactions energy: -41.448 where: short stacking energy: -39.927 Base-Backbone interact. energy: -0.109 local terms energy: -63.609081 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: -5.758 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: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -90.364839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.364839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.364839 (E_RNA) where: Base-Base interactions energy: -35.298 where: short stacking energy: -22.168 Base-Backbone interact. energy: -0.915 local terms energy: -54.152064 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -11.521 flat angles C4'-P-C4' energy: -12.340 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -3.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -88.003515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.003515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.003515 (E_RNA) where: Base-Base interactions energy: -29.754 where: short stacking energy: -26.580 Base-Backbone interact. energy: -0.060 local terms energy: -58.189705 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -11.693 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -4.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -83.695614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.695614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.695614 (E_RNA) where: Base-Base interactions energy: -35.164 where: short stacking energy: -33.254 Base-Backbone interact. energy: -0.036 local terms energy: -48.495654 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -10.093 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -4.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -78.521867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.521867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.521867 (E_RNA) where: Base-Base interactions energy: -44.213 where: short stacking energy: -22.271 Base-Backbone interact. energy: 0.344 local terms energy: -34.653047 where: bonds (distance) C4'-P energy: -11.715 bonds (distance) P-C4' energy: -6.615 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -3.486 tors. eta vs tors. theta energy: 1.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -210.826173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.826173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.826173 (E_RNA) where: Base-Base interactions energy: -134.097 where: short stacking energy: -66.545 Base-Backbone interact. energy: -0.233 local terms energy: -76.496563 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -17.432 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: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -222.466441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.466441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.466441 (E_RNA) where: Base-Base interactions energy: -142.009 where: short stacking energy: -73.081 Base-Backbone interact. energy: -0.025 local terms energy: -80.432491 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -21.808 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: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -209.038088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.038088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.038088 (E_RNA) where: Base-Base interactions energy: -133.871 where: short stacking energy: -77.309 Base-Backbone interact. energy: -0.022 local terms energy: -75.145394 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -19.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -183.341409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.341409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.341409 (E_RNA) where: Base-Base interactions energy: -113.908 where: short stacking energy: -61.211 Base-Backbone interact. energy: -0.030 local terms energy: -69.402755 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -18.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -155.803108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.803108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.803108 (E_RNA) where: Base-Base interactions energy: -93.036 where: short stacking energy: -46.688 Base-Backbone interact. energy: -0.601 local terms energy: -62.165811 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -9.427 flat angles C4'-P-C4' energy: -13.282 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -10.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -97.801631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.801631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.801631 (E_RNA) where: Base-Base interactions energy: -44.980 where: short stacking energy: -40.499 Base-Backbone interact. energy: -0.169 local terms energy: -52.652256 where: bonds (distance) C4'-P energy: -9.701 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -10.636 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -6.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -90.668811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.668811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.668811 (E_RNA) where: Base-Base interactions energy: -36.927 where: short stacking energy: -24.782 Base-Backbone interact. energy: -1.160 local terms energy: -52.581794 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -11.549 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -0.546 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: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -88.996495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.996495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.996495 (E_RNA) where: Base-Base interactions energy: -32.019 where: short stacking energy: -32.019 Base-Backbone interact. energy: -0.011 local terms energy: -56.966128 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -4.614 tors. eta vs tors. theta energy: -6.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -85.681560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.681560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.681560 (E_RNA) where: Base-Base interactions energy: -27.083 where: short stacking energy: -27.083 Base-Backbone interact. energy: -0.013 local terms energy: -58.585785 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -13.840 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -6.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -76.663879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.663879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.663879 (E_RNA) where: Base-Base interactions energy: -29.788 where: short stacking energy: -26.768 Base-Backbone interact. energy: -0.300 local terms energy: -46.576554 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -8.240 flat angles P-C4'-P energy: -6.442 tors. eta vs tors. theta energy: 0.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -221.724023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.724023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.724023 (E_RNA) where: Base-Base interactions energy: -144.176 where: short stacking energy: -72.687 Base-Backbone interact. energy: 0.753 local terms energy: -78.301415 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -19.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -206.493414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.493414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.493414 (E_RNA) where: Base-Base interactions energy: -131.676 where: short stacking energy: -64.293 Base-Backbone interact. energy: -0.153 local terms energy: -74.664017 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -17.110 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: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -182.198296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.198296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.198296 (E_RNA) where: Base-Base interactions energy: -118.239 where: short stacking energy: -51.559 Base-Backbone interact. energy: -0.180 local terms energy: -63.779321 where: bonds (distance) C4'-P energy: -10.823 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -8.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -184.633049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.633049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.633049 (E_RNA) where: Base-Base interactions energy: -119.553 where: short stacking energy: -59.029 Base-Backbone interact. energy: -0.204 local terms energy: -64.875885 where: bonds (distance) C4'-P energy: -6.940 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -14.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -102.363282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.363282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.363282 (E_RNA) where: Base-Base interactions energy: -44.865 where: short stacking energy: -40.106 Base-Backbone interact. energy: -0.013 local terms energy: -57.485490 where: bonds (distance) C4'-P energy: -10.240 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -6.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -132.422878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.422878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.422878 (E_RNA) where: Base-Base interactions energy: -78.992 where: short stacking energy: -41.238 Base-Backbone interact. energy: 2.013 local terms energy: -55.443737 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -12.095 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -5.008 tors. eta vs tors. theta energy: -5.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -90.588998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.588998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.588998 (E_RNA) where: Base-Base interactions energy: -33.091 where: short stacking energy: -33.091 Base-Backbone interact. energy: -0.131 local terms energy: -57.366999 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -5.179 tors. eta vs tors. theta energy: -7.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -82.139289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.139289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.139289 (E_RNA) where: Base-Base interactions energy: -33.933 where: short stacking energy: -29.176 Base-Backbone interact. energy: -0.096 local terms energy: -48.109945 where: bonds (distance) C4'-P energy: -11.349 bonds (distance) P-C4' energy: -11.077 flat angles C4'-P-C4' energy: -10.916 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: -7.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -86.781797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.781797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.781797 (E_RNA) where: Base-Base interactions energy: -34.756 where: short stacking energy: -29.101 Base-Backbone interact. energy: -0.192 local terms energy: -51.833349 where: bonds (distance) C4'-P energy: -11.830 bonds (distance) P-C4' energy: -12.883 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -3.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -80.237926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.237926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.237926 (E_RNA) where: Base-Base interactions energy: -27.070 where: short stacking energy: -24.327 Base-Backbone interact. energy: -0.087 local terms energy: -53.081216 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -12.135 flat angles C4'-P-C4' energy: -12.856 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -4.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -213.762241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.762241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.762241 (E_RNA) where: Base-Base interactions energy: -139.087 where: short stacking energy: -69.488 Base-Backbone interact. energy: -0.002 local terms energy: -74.673706 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -21.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -198.065375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.065375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.065375 (E_RNA) where: Base-Base interactions energy: -119.470 where: short stacking energy: -63.659 Base-Backbone interact. energy: -0.537 local terms energy: -78.058514 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -16.951 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: 115 Temperature: 1.000000 Total energy: -213.173593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.173593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.173593 (E_RNA) where: Base-Base interactions energy: -128.524 where: short stacking energy: -68.599 Base-Backbone interact. energy: -2.414 local terms energy: -82.235062 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -21.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -196.983333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.983333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.983333 (E_RNA) where: Base-Base interactions energy: -129.035 where: short stacking energy: -62.772 Base-Backbone interact. energy: -0.786 local terms energy: -67.161850 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -11.398 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -19.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -105.037822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.037822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.037822 (E_RNA) where: Base-Base interactions energy: -44.785 where: short stacking energy: -41.871 Base-Backbone interact. energy: -0.114 local terms energy: -60.138043 where: bonds (distance) C4'-P energy: -10.627 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -11.766 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -9.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -143.434699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.434699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.434699 (E_RNA) where: Base-Base interactions energy: -93.550 where: short stacking energy: -37.898 Base-Backbone interact. energy: -0.974 local terms energy: -48.911147 where: bonds (distance) C4'-P energy: -9.343 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -3.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -106.492473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.492473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.492473 (E_RNA) where: Base-Base interactions energy: -47.187 where: short stacking energy: -44.927 Base-Backbone interact. energy: -0.076 local terms energy: -59.229083 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -8.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -90.070606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.070606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.070606 (E_RNA) where: Base-Base interactions energy: -40.043 where: short stacking energy: -23.835 Base-Backbone interact. energy: -0.121 local terms energy: -49.906590 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: 0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -78.649560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.649560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.649560 (E_RNA) where: Base-Base interactions energy: -34.037 where: short stacking energy: -25.544 Base-Backbone interact. energy: 0.312 local terms energy: -44.924644 where: bonds (distance) C4'-P energy: -10.561 bonds (distance) P-C4' energy: -10.784 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -7.062 tors. eta vs tors. theta energy: 0.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -78.774924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.774924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.774924 (E_RNA) where: Base-Base interactions energy: -35.823 where: short stacking energy: -31.102 Base-Backbone interact. energy: -0.122 local terms energy: -42.829569 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -8.331 flat angles P-C4'-P energy: -6.275 tors. eta vs tors. theta energy: -1.975 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: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -230.000706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.000706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.000706 (E_RNA) where: Base-Base interactions energy: -143.345 where: short stacking energy: -77.246 Base-Backbone interact. energy: -0.060 local terms energy: -86.595687 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -24.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -186.551461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.551461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.551461 (E_RNA) where: Base-Base interactions energy: -123.450 where: short stacking energy: -55.984 Base-Backbone interact. energy: -0.062 local terms energy: -63.039785 where: bonds (distance) C4'-P energy: -8.737 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -9.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -199.796030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.796030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.796030 (E_RNA) where: Base-Base interactions energy: -124.175 where: short stacking energy: -57.742 Base-Backbone interact. energy: -0.142 local terms energy: -75.478986 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -12.191 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -15.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -175.207238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.207238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.207238 (E_RNA) where: Base-Base interactions energy: -119.710 where: short stacking energy: -68.026 Base-Backbone interact. energy: 0.039 local terms energy: -55.536273 where: bonds (distance) C4'-P energy: -8.953 bonds (distance) P-C4' energy: -7.436 flat angles C4'-P-C4' energy: -13.122 flat angles P-C4'-P energy: -7.311 tors. eta vs tors. theta energy: -18.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -167.663159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.663159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.663159 (E_RNA) where: Base-Base interactions energy: -112.564 where: short stacking energy: -48.946 Base-Backbone interact. energy: 0.095 local terms energy: -55.194397 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -11.021 flat angles P-C4'-P energy: -6.530 tors. eta vs tors. theta energy: -8.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -84.221035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.221035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.221035 (E_RNA) where: Base-Base interactions energy: -27.467 where: short stacking energy: -25.468 Base-Backbone interact. energy: 0.118 local terms energy: -56.872445 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: 0.515 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: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -89.232075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.232075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.232075 (E_RNA) where: Base-Base interactions energy: -37.193 where: short stacking energy: -36.878 Base-Backbone interact. energy: -0.412 local terms energy: -51.626828 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -11.349 flat angles C4'-P-C4' energy: -12.115 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -3.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -90.089981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.089981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.089981 (E_RNA) where: Base-Base interactions energy: -35.931 where: short stacking energy: -34.399 Base-Backbone interact. energy: -0.181 local terms energy: -53.978405 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -12.648 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: -7.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -95.312182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.312182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.312182 (E_RNA) where: Base-Base interactions energy: -37.043 where: short stacking energy: -36.533 Base-Backbone interact. energy: -0.012 local terms energy: -58.257318 where: bonds (distance) C4'-P energy: -8.485 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -12.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -79.968565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.968565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.968565 (E_RNA) where: Base-Base interactions energy: -32.013 where: short stacking energy: -17.875 Base-Backbone interact. energy: 0.050 local terms energy: -48.005644 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -12.352 flat angles P-C4'-P energy: -2.670 tors. eta vs tors. theta energy: -3.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -221.144592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.144592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.144592 (E_RNA) where: Base-Base interactions energy: -135.103 where: short stacking energy: -68.534 Base-Backbone interact. energy: -0.008 local terms energy: -86.033278 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -24.138 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: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -196.277490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.277490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.277490 (E_RNA) where: Base-Base interactions energy: -123.169 where: short stacking energy: -69.676 Base-Backbone interact. energy: -0.234 local terms energy: -72.874313 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -15.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -193.356502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.356502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.356502 (E_RNA) where: Base-Base interactions energy: -116.366 where: short stacking energy: -58.301 Base-Backbone interact. energy: -0.048 local terms energy: -76.942451 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -11.177 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: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -183.758390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.758390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.758390 (E_RNA) where: Base-Base interactions energy: -121.674 where: short stacking energy: -52.946 Base-Backbone interact. energy: -0.053 local terms energy: -62.030971 where: bonds (distance) C4'-P energy: -11.059 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -9.556 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: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -158.774021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.774021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.774021 (E_RNA) where: Base-Base interactions energy: -91.752 where: short stacking energy: -55.427 Base-Backbone interact. energy: -0.777 local terms energy: -66.245146 where: bonds (distance) C4'-P energy: -9.918 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -16.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -93.784039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.784039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.784039 (E_RNA) where: Base-Base interactions energy: -38.666 where: short stacking energy: -38.055 Base-Backbone interact. energy: 0.101 local terms energy: -55.219409 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -11.530 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -4.172 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: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -104.780140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.780140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.780140 (E_RNA) where: Base-Base interactions energy: -48.245 where: short stacking energy: -48.245 Base-Backbone interact. energy: -0.034 local terms energy: -56.501073 where: bonds (distance) C4'-P energy: -11.458 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -9.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -95.841278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.841278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.841278 (E_RNA) where: Base-Base interactions energy: -41.184 where: short stacking energy: -38.654 Base-Backbone interact. energy: -0.007 local terms energy: -54.650435 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: -3.537 tors. eta vs tors. theta energy: -5.399 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: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -86.503411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.503411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.503411 (E_RNA) where: Base-Base interactions energy: -32.120 where: short stacking energy: -32.069 Base-Backbone interact. energy: -1.269 local terms energy: -53.114249 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -12.615 flat angles P-C4'-P energy: -4.958 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: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -70.948513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.948513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.948513 (E_RNA) where: Base-Base interactions energy: -28.653 where: short stacking energy: -23.416 Base-Backbone interact. energy: 1.192 local terms energy: -43.487904 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -5.242 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -6.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -210.355069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.355069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.355069 (E_RNA) where: Base-Base interactions energy: -125.101 where: short stacking energy: -67.126 Base-Backbone interact. energy: -0.657 local terms energy: -84.597012 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -18.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -202.832402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.832402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.832402 (E_RNA) where: Base-Base interactions energy: -131.077 where: short stacking energy: -63.260 Base-Backbone interact. energy: -0.269 local terms energy: -71.486819 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -17.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -179.829599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.829599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.829599 (E_RNA) where: Base-Base interactions energy: -111.334 where: short stacking energy: -53.534 Base-Backbone interact. energy: -0.278 local terms energy: -68.217287 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -8.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -172.850601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.850601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.850601 (E_RNA) where: Base-Base interactions energy: -109.545 where: short stacking energy: -62.327 Base-Backbone interact. energy: -0.043 local terms energy: -63.262957 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -11.315 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -13.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -162.946916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.946916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.946916 (E_RNA) where: Base-Base interactions energy: -92.895 where: short stacking energy: -62.158 Base-Backbone interact. energy: -0.496 local terms energy: -69.555953 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -16.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -91.571295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.571295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.571295 (E_RNA) where: Base-Base interactions energy: -29.931 where: short stacking energy: -26.639 Base-Backbone interact. energy: 0.228 local terms energy: -61.868028 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -4.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -90.858219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.858219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.858219 (E_RNA) where: Base-Base interactions energy: -42.021 where: short stacking energy: -29.244 Base-Backbone interact. energy: -0.146 local terms energy: -48.691256 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -11.331 flat angles C4'-P-C4' energy: -12.710 flat angles P-C4'-P energy: -4.469 tors. eta vs tors. theta energy: -5.682 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: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -94.349639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.349639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.349639 (E_RNA) where: Base-Base interactions energy: -38.960 where: short stacking energy: -32.872 Base-Backbone interact. energy: -0.470 local terms energy: -54.919858 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -6.160 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: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -82.079482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.079482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.079482 (E_RNA) where: Base-Base interactions energy: -34.670 where: short stacking energy: -26.555 Base-Backbone interact. energy: -0.118 local terms energy: -47.291545 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -11.753 flat angles C4'-P-C4' energy: -9.403 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -3.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -84.925653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.925653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.925653 (E_RNA) where: Base-Base interactions energy: -36.075 where: short stacking energy: -33.787 Base-Backbone interact. energy: -0.083 local terms energy: -48.767369 where: bonds (distance) C4'-P energy: -10.737 bonds (distance) P-C4' energy: -11.005 flat angles C4'-P-C4' energy: -10.687 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -7.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -219.257440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.257440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.257440 (E_RNA) where: Base-Base interactions energy: -135.779 where: short stacking energy: -69.825 Base-Backbone interact. energy: -1.226 local terms energy: -82.252471 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -22.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -215.825640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.825640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.825640 (E_RNA) where: Base-Base interactions energy: -134.311 where: short stacking energy: -67.038 Base-Backbone interact. energy: -0.085 local terms energy: -81.429949 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -18.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -191.771513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.771513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.771513 (E_RNA) where: Base-Base interactions energy: -118.795 where: short stacking energy: -53.042 Base-Backbone interact. energy: -0.690 local terms energy: -72.286685 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -13.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -174.534640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.534640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.534640 (E_RNA) where: Base-Base interactions energy: -96.678 where: short stacking energy: -65.262 Base-Backbone interact. energy: -0.500 local terms energy: -77.356642 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -12.730 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -17.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -161.582167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.582167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.582167 (E_RNA) where: Base-Base interactions energy: -100.935 where: short stacking energy: -64.408 Base-Backbone interact. energy: -0.281 local terms energy: -60.366071 where: bonds (distance) C4'-P energy: -5.683 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -15.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -104.041672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.041672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.041672 (E_RNA) where: Base-Base interactions energy: -48.199 where: short stacking energy: -35.764 Base-Backbone interact. energy: -0.069 local terms energy: -55.774594 where: bonds (distance) C4'-P energy: -9.904 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -12.459 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -10.510 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: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -93.687874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.687874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.687874 (E_RNA) where: Base-Base interactions energy: -47.997 where: short stacking energy: -33.454 Base-Backbone interact. energy: -0.497 local terms energy: -45.193887 where: bonds (distance) C4'-P energy: -8.025 bonds (distance) P-C4' energy: -11.735 flat angles C4'-P-C4' energy: -10.380 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -6.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -92.876685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.876685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.876685 (E_RNA) where: Base-Base interactions energy: -53.094 where: short stacking energy: -29.637 Base-Backbone interact. energy: 2.339 local terms energy: -42.121999 where: bonds (distance) C4'-P energy: -9.275 bonds (distance) P-C4' energy: -13.267 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -5.282 tors. eta vs tors. theta energy: 1.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -71.752885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.752885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.752885 (E_RNA) where: Base-Base interactions energy: -22.821 where: short stacking energy: -22.821 Base-Backbone interact. energy: -0.162 local terms energy: -48.770075 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -10.751 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -2.350 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: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -87.325071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.325071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.325071 (E_RNA) where: Base-Base interactions energy: -36.467 where: short stacking energy: -36.467 Base-Backbone interact. energy: 0.546 local terms energy: -51.403676 where: bonds (distance) C4'-P energy: -10.899 bonds (distance) P-C4' energy: -11.724 flat angles C4'-P-C4' energy: -10.904 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -8.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -223.866502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.866502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.866502 (E_RNA) where: Base-Base interactions energy: -144.610 where: short stacking energy: -72.719 Base-Backbone interact. energy: -0.256 local terms energy: -79.000530 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -19.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -198.671897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.671897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.671897 (E_RNA) where: Base-Base interactions energy: -121.952 where: short stacking energy: -68.730 Base-Backbone interact. energy: -0.084 local terms energy: -76.635562 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -17.100 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: 120 Temperature: 1.000000 Total energy: -174.604290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.604290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.604290 (E_RNA) where: Base-Base interactions energy: -104.977 where: short stacking energy: -62.877 Base-Backbone interact. energy: -0.126 local terms energy: -69.500970 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -13.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -176.535842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.535842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.535842 (E_RNA) where: Base-Base interactions energy: -119.364 where: short stacking energy: -62.705 Base-Backbone interact. energy: -0.020 local terms energy: -57.151883 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -8.347 flat angles C4'-P-C4' energy: -12.533 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: -15.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -166.278637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.278637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.278637 (E_RNA) where: Base-Base interactions energy: -95.875 where: short stacking energy: -49.198 Base-Backbone interact. energy: -0.010 local terms energy: -70.393144 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -13.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -115.387917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.387917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.387917 (E_RNA) where: Base-Base interactions energy: -68.632 where: short stacking energy: -33.384 Base-Backbone interact. energy: -0.219 local terms energy: -46.536757 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -12.418 flat angles C4'-P-C4' energy: -9.860 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -2.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -93.889299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.889299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.889299 (E_RNA) where: Base-Base interactions energy: -35.057 where: short stacking energy: -34.078 Base-Backbone interact. energy: -0.107 local terms energy: -58.725583 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -6.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -82.150560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.150560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.150560 (E_RNA) where: Base-Base interactions energy: -26.164 where: short stacking energy: -26.164 Base-Backbone interact. energy: -0.911 local terms energy: -55.075072 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -12.615 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -2.948 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: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -85.882374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.882374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.882374 (E_RNA) where: Base-Base interactions energy: -33.277 where: short stacking energy: -33.277 Base-Backbone interact. energy: -0.066 local terms energy: -52.539668 where: bonds (distance) C4'-P energy: -9.250 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -4.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -75.844803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.844803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.844803 (E_RNA) where: Base-Base interactions energy: -32.221 where: short stacking energy: -26.722 Base-Backbone interact. energy: -0.941 local terms energy: -42.683100 where: bonds (distance) C4'-P energy: -9.595 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -10.077 flat angles P-C4'-P energy: -5.183 tors. eta vs tors. theta energy: -3.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -220.535350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.535350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.535350 (E_RNA) where: Base-Base interactions energy: -139.493 where: short stacking energy: -74.807 Base-Backbone interact. energy: -0.032 local terms energy: -81.010500 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -21.621 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: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -173.376914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.376914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.376914 (E_RNA) where: Base-Base interactions energy: -109.934 where: short stacking energy: -57.686 Base-Backbone interact. energy: 0.417 local terms energy: -63.860283 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -13.443 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -13.431 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: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -202.011520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.011520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.011520 (E_RNA) where: Base-Base interactions energy: -134.543 where: short stacking energy: -68.232 Base-Backbone interact. energy: -0.000 local terms energy: -67.468508 where: bonds (distance) C4'-P energy: -11.948 bonds (distance) P-C4' energy: -11.154 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -19.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -175.080316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.080316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.080316 (E_RNA) where: Base-Base interactions energy: -111.379 where: short stacking energy: -59.853 Base-Backbone interact. energy: -0.126 local terms energy: -63.574635 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -11.832 flat angles C4'-P-C4' energy: -12.000 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -13.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -166.007675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.007675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.007675 (E_RNA) where: Base-Base interactions energy: -104.084 where: short stacking energy: -57.666 Base-Backbone interact. energy: -0.472 local terms energy: -61.451910 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -12.789 flat angles C4'-P-C4' energy: -8.671 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -19.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -108.146065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.146065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.146065 (E_RNA) where: Base-Base interactions energy: -57.578 where: short stacking energy: -35.018 Base-Backbone interact. energy: -1.358 local terms energy: -49.210065 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -9.589 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: 1.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -89.632417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.632417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.632417 (E_RNA) where: Base-Base interactions energy: -35.601 where: short stacking energy: -32.227 Base-Backbone interact. energy: -0.496 local terms energy: -53.535554 where: bonds (distance) C4'-P energy: -8.370 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -1.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -81.985807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.985807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.985807 (E_RNA) where: Base-Base interactions energy: -33.786 where: short stacking energy: -29.626 Base-Backbone interact. energy: 0.702 local terms energy: -48.901890 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -11.966 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -2.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -89.514102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.514102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.514102 (E_RNA) where: Base-Base interactions energy: -38.329 where: short stacking energy: -29.980 Base-Backbone interact. energy: -0.359 local terms energy: -50.826519 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -12.508 flat angles C4'-P-C4' energy: -12.631 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -3.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -72.139707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.139707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.139707 (E_RNA) where: Base-Base interactions energy: -30.137 where: short stacking energy: -22.111 Base-Backbone interact. energy: -0.122 local terms energy: -41.881281 where: bonds (distance) C4'-P energy: -10.153 bonds (distance) P-C4' energy: -12.645 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: 4.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -227.055551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.055551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.055551 (E_RNA) where: Base-Base interactions energy: -141.578 where: short stacking energy: -76.403 Base-Backbone interact. energy: -0.014 local terms energy: -85.464155 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -21.234 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: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -173.620234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.620234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.620234 (E_RNA) where: Base-Base interactions energy: -105.595 where: short stacking energy: -65.177 Base-Backbone interact. energy: -0.019 local terms energy: -68.006601 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -13.347 flat angles P-C4'-P energy: -7.211 tors. eta vs tors. theta energy: -17.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -198.120742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.120742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.120742 (E_RNA) where: Base-Base interactions energy: -133.031 where: short stacking energy: -65.995 Base-Backbone interact. energy: 0.249 local terms energy: -65.338307 where: bonds (distance) C4'-P energy: -10.346 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -4.638 tors. eta vs tors. theta energy: -20.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -172.331686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.331686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.331686 (E_RNA) where: Base-Base interactions energy: -98.978 where: short stacking energy: -52.402 Base-Backbone interact. energy: -1.672 local terms energy: -71.681656 where: bonds (distance) C4'-P energy: -9.353 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -17.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -164.019720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.019720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.019720 (E_RNA) where: Base-Base interactions energy: -92.209 where: short stacking energy: -55.927 Base-Backbone interact. energy: -0.025 local terms energy: -71.785660 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -16.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -97.184432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.184432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.184432 (E_RNA) where: Base-Base interactions energy: -40.261 where: short stacking energy: -40.261 Base-Backbone interact. energy: -0.146 local terms energy: -56.777545 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -4.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -95.708438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.708438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.708438 (E_RNA) where: Base-Base interactions energy: -46.831 where: short stacking energy: -34.041 Base-Backbone interact. energy: -0.346 local terms energy: -48.532228 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -7.813 flat angles P-C4'-P energy: -5.717 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: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -75.928615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.928615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.928615 (E_RNA) where: Base-Base interactions energy: -31.788 where: short stacking energy: -22.927 Base-Backbone interact. energy: -0.193 local terms energy: -43.948171 where: bonds (distance) C4'-P energy: -8.133 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -13.088 flat angles P-C4'-P energy: -8.711 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: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -92.750170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.750170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.750170 (E_RNA) where: Base-Base interactions energy: -35.543 where: short stacking energy: -35.543 Base-Backbone interact. energy: 0.565 local terms energy: -57.771906 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -1.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -75.156824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.156824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.156824 (E_RNA) where: Base-Base interactions energy: -20.575 where: short stacking energy: -19.073 Base-Backbone interact. energy: -0.121 local terms energy: -54.461249 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -11.968 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -0.578 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: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -218.112595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.112595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.112595 (E_RNA) where: Base-Base interactions energy: -137.051 where: short stacking energy: -72.066 Base-Backbone interact. energy: -0.115 local terms energy: -80.946477 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -21.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -217.650083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.650083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.650083 (E_RNA) where: Base-Base interactions energy: -134.133 where: short stacking energy: -68.259 Base-Backbone interact. energy: -0.004 local terms energy: -83.513438 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -20.390 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: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -176.079187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.079187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.079187 (E_RNA) where: Base-Base interactions energy: -109.489 where: short stacking energy: -58.839 Base-Backbone interact. energy: 1.928 local terms energy: -68.518154 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -7.687 tors. eta vs tors. theta energy: -11.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -186.435683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.435683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.435683 (E_RNA) where: Base-Base interactions energy: -120.559 where: short stacking energy: -70.145 Base-Backbone interact. energy: -0.024 local terms energy: -65.851996 where: bonds (distance) C4'-P energy: -10.021 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -19.938 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: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -159.398890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.398890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.398890 (E_RNA) where: Base-Base interactions energy: -93.649 where: short stacking energy: -53.639 Base-Backbone interact. energy: -0.661 local terms energy: -65.089005 where: bonds (distance) C4'-P energy: -8.828 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -13.091 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: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -97.415529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.415529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.415529 (E_RNA) where: Base-Base interactions energy: -42.525 where: short stacking energy: -39.544 Base-Backbone interact. energy: -0.008 local terms energy: -54.882875 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -11.875 flat angles C4'-P-C4' energy: -11.278 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -9.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -103.238118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.238118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.238118 (E_RNA) where: Base-Base interactions energy: -46.250 where: short stacking energy: -34.735 Base-Backbone interact. energy: -0.201 local terms energy: -56.786748 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -11.758 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: -6.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -83.375133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.375133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.375133 (E_RNA) where: Base-Base interactions energy: -31.144 where: short stacking energy: -29.454 Base-Backbone interact. energy: 0.038 local terms energy: -52.269305 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -9.243 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -1.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -89.330700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.330700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.330700 (E_RNA) where: Base-Base interactions energy: -45.051 where: short stacking energy: -25.313 Base-Backbone interact. energy: -0.967 local terms energy: -43.312507 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -10.608 flat angles C4'-P-C4' energy: -11.588 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: 0.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -82.190456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.190456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.190456 (E_RNA) where: Base-Base interactions energy: -33.357 where: short stacking energy: -29.845 Base-Backbone interact. energy: 0.992 local terms energy: -49.826342 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -12.383 flat angles C4'-P-C4' energy: -7.584 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -4.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -223.544316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.544316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.544316 (E_RNA) where: Base-Base interactions energy: -143.688 where: short stacking energy: -77.524 Base-Backbone interact. energy: -0.399 local terms energy: -79.457584 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -12.473 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -23.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -197.645284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.645284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.645284 (E_RNA) where: Base-Base interactions energy: -121.987 where: short stacking energy: -64.685 Base-Backbone interact. energy: 0.271 local terms energy: -75.928749 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -15.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -194.528588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.528588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.528588 (E_RNA) where: Base-Base interactions energy: -115.192 where: short stacking energy: -68.952 Base-Backbone interact. energy: -0.056 local terms energy: -79.280471 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -12.610 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -22.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -167.764687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.764687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.764687 (E_RNA) where: Base-Base interactions energy: -98.661 where: short stacking energy: -50.400 Base-Backbone interact. energy: -0.226 local terms energy: -68.876915 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -11.389 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: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -156.814239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.814239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.814239 (E_RNA) where: Base-Base interactions energy: -94.943 where: short stacking energy: -47.835 Base-Backbone interact. energy: -0.076 local terms energy: -61.795487 where: bonds (distance) C4'-P energy: -10.659 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -15.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -99.370047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.370047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.370047 (E_RNA) where: Base-Base interactions energy: -46.556 where: short stacking energy: -31.842 Base-Backbone interact. energy: 0.065 local terms energy: -52.879027 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -12.529 flat angles C4'-P-C4' energy: -11.722 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -3.495 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: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -96.882210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.882210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.882210 (E_RNA) where: Base-Base interactions energy: -48.286 where: short stacking energy: -42.922 Base-Backbone interact. energy: -0.094 local terms energy: -48.502611 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -11.671 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -4.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -83.541238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.541238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.541238 (E_RNA) where: Base-Base interactions energy: -37.186 where: short stacking energy: -33.251 Base-Backbone interact. energy: -1.284 local terms energy: -45.070322 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -13.277 flat angles C4'-P-C4' energy: -12.961 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: 0.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -86.925436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.925436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.925436 (E_RNA) where: Base-Base interactions energy: -32.087 where: short stacking energy: -27.113 Base-Backbone interact. energy: 0.229 local terms energy: -55.067368 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -3.861 tors. eta vs tors. theta energy: -4.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -87.424453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.424453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.424453 (E_RNA) where: Base-Base interactions energy: -40.264 where: short stacking energy: -27.894 Base-Backbone interact. energy: -0.166 local terms energy: -46.994555 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -12.978 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: 2.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -223.014787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.014787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.014787 (E_RNA) where: Base-Base interactions energy: -140.745 where: short stacking energy: -73.195 Base-Backbone interact. energy: -0.033 local terms energy: -82.237446 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -20.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -193.708767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.708767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.708767 (E_RNA) where: Base-Base interactions energy: -117.046 where: short stacking energy: -66.451 Base-Backbone interact. energy: -0.029 local terms energy: -76.634000 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -20.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -203.814609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.814609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.814609 (E_RNA) where: Base-Base interactions energy: -132.680 where: short stacking energy: -69.760 Base-Backbone interact. energy: -0.002 local terms energy: -71.133424 where: bonds (distance) C4'-P energy: -10.273 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -12.726 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -19.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -159.419609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.419609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.419609 (E_RNA) where: Base-Base interactions energy: -91.557 where: short stacking energy: -53.243 Base-Backbone interact. energy: -0.298 local terms energy: -67.564552 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -13.788 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -15.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -169.618551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.618551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.618551 (E_RNA) where: Base-Base interactions energy: -116.587 where: short stacking energy: -60.896 Base-Backbone interact. energy: -0.109 local terms energy: -52.922264 where: bonds (distance) C4'-P energy: -10.854 bonds (distance) P-C4' energy: -8.037 flat angles C4'-P-C4' energy: -11.521 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -14.332 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: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -100.854983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.854983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.854983 (E_RNA) where: Base-Base interactions energy: -39.436 where: short stacking energy: -38.320 Base-Backbone interact. energy: 0.258 local terms energy: -61.677756 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -5.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -96.736364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.736364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.736364 (E_RNA) where: Base-Base interactions energy: -38.503 where: short stacking energy: -37.846 Base-Backbone interact. energy: -0.090 local terms energy: -58.143379 where: bonds (distance) C4'-P energy: -10.601 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -13.234 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -10.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -85.985921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.985921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.985921 (E_RNA) where: Base-Base interactions energy: -38.562 where: short stacking energy: -30.010 Base-Backbone interact. energy: -0.035 local terms energy: -47.388874 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -10.145 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -2.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -78.310576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.310576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.310576 (E_RNA) where: Base-Base interactions energy: -33.681 where: short stacking energy: -14.762 Base-Backbone interact. energy: -0.172 local terms energy: -44.457218 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -12.132 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: 3.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -92.904988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.904988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.904988 (E_RNA) where: Base-Base interactions energy: -33.736 where: short stacking energy: -33.355 Base-Backbone interact. energy: -1.441 local terms energy: -57.728077 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -13.019 flat angles P-C4'-P energy: -5.931 tors. eta vs tors. theta energy: -8.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -219.645686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.645686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.645686 (E_RNA) where: Base-Base interactions energy: -138.675 where: short stacking energy: -74.714 Base-Backbone interact. energy: -1.216 local terms energy: -79.755235 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -21.841 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: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -197.152881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.152881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.152881 (E_RNA) where: Base-Base interactions energy: -114.727 where: short stacking energy: -64.590 Base-Backbone interact. energy: -0.003 local terms energy: -82.423009 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -19.354 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: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -201.487333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.487333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.487333 (E_RNA) where: Base-Base interactions energy: -122.319 where: short stacking energy: -60.302 Base-Backbone interact. energy: -0.000 local terms energy: -79.168114 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -14.025 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -160.117971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.117971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.117971 (E_RNA) where: Base-Base interactions energy: -90.711 where: short stacking energy: -50.721 Base-Backbone interact. energy: -0.868 local terms energy: -68.538472 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -11.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -178.166553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.166553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.166553 (E_RNA) where: Base-Base interactions energy: -110.674 where: short stacking energy: -65.085 Base-Backbone interact. energy: -0.039 local terms energy: -67.453219 where: bonds (distance) C4'-P energy: -9.726 bonds (distance) P-C4' energy: -10.386 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -20.082 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: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -107.451020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.451020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.451020 (E_RNA) where: Base-Base interactions energy: -48.727 where: short stacking energy: -22.116 Base-Backbone interact. energy: -1.418 local terms energy: -57.305729 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -12.837 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -4.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -97.606846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.606846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.606846 (E_RNA) where: Base-Base interactions energy: -39.444 where: short stacking energy: -32.367 Base-Backbone interact. energy: -0.068 local terms energy: -58.095505 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -12.694 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -6.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -88.744564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.744564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.744564 (E_RNA) where: Base-Base interactions energy: -30.504 where: short stacking energy: -29.781 Base-Backbone interact. energy: -0.251 local terms energy: -57.989233 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: -3.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -78.348617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.348617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.348617 (E_RNA) where: Base-Base interactions energy: -33.934 where: short stacking energy: -24.852 Base-Backbone interact. energy: -0.102 local terms energy: -44.311937 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -11.046 flat angles C4'-P-C4' energy: -12.601 flat angles P-C4'-P energy: -2.330 tors. eta vs tors. theta energy: -4.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -72.770506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.770506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.770506 (E_RNA) where: Base-Base interactions energy: -26.885 where: short stacking energy: -21.633 Base-Backbone interact. energy: -0.588 local terms energy: -45.298123 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -7.331 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: -0.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -224.377216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.377216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.377216 (E_RNA) where: Base-Base interactions energy: -141.359 where: short stacking energy: -74.214 Base-Backbone interact. energy: -0.003 local terms energy: -83.015046 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -22.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -206.311111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.311111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.311111 (E_RNA) where: Base-Base interactions energy: -134.550 where: short stacking energy: -66.023 Base-Backbone interact. energy: -0.007 local terms energy: -71.754335 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -12.071 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -14.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -183.838517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.838517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.838517 (E_RNA) where: Base-Base interactions energy: -111.782 where: short stacking energy: -52.123 Base-Backbone interact. energy: -0.426 local terms energy: -71.630863 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -13.583 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -16.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -165.558509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.558509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.558509 (E_RNA) where: Base-Base interactions energy: -96.109 where: short stacking energy: -50.993 Base-Backbone interact. energy: 0.158 local terms energy: -69.607678 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -9.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -171.628996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.628996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.628996 (E_RNA) where: Base-Base interactions energy: -107.006 where: short stacking energy: -49.973 Base-Backbone interact. energy: -0.069 local terms energy: -64.553958 where: bonds (distance) C4'-P energy: -11.726 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: -15.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -96.776506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.776506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.776506 (E_RNA) where: Base-Base interactions energy: -44.823 where: short stacking energy: -39.874 Base-Backbone interact. energy: -0.145 local terms energy: -51.808313 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -12.475 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -2.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -92.701544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.701544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.701544 (E_RNA) where: Base-Base interactions energy: -45.842 where: short stacking energy: -30.919 Base-Backbone interact. energy: -0.574 local terms energy: -46.285176 where: bonds (distance) C4'-P energy: -11.378 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -10.543 flat angles P-C4'-P energy: -5.887 tors. eta vs tors. theta energy: -3.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -94.785665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.785665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.785665 (E_RNA) where: Base-Base interactions energy: -46.852 where: short stacking energy: -26.506 Base-Backbone interact. energy: -0.161 local terms energy: -47.773470 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -1.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -88.954016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.954016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.954016 (E_RNA) where: Base-Base interactions energy: -31.392 where: short stacking energy: -31.392 Base-Backbone interact. energy: -0.166 local terms energy: -57.395764 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -12.349 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -6.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -74.601618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.601618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.601618 (E_RNA) where: Base-Base interactions energy: -24.878 where: short stacking energy: -24.878 Base-Backbone interact. energy: -0.108 local terms energy: -49.616012 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -5.331 tors. eta vs tors. theta energy: -0.541 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: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -213.568108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.568108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.568108 (E_RNA) where: Base-Base interactions energy: -133.453 where: short stacking energy: -72.564 Base-Backbone interact. energy: -0.053 local terms energy: -80.061975 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -19.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -218.677706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.677706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.677706 (E_RNA) where: Base-Base interactions energy: -141.038 where: short stacking energy: -69.390 Base-Backbone interact. energy: -0.453 local terms energy: -77.187059 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -19.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -141.596849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.596849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.596849 (E_RNA) where: Base-Base interactions energy: -90.960 where: short stacking energy: -42.843 Base-Backbone interact. energy: -0.291 local terms energy: -50.345796 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -12.357 flat angles C4'-P-C4' energy: -14.039 flat angles P-C4'-P energy: -4.517 tors. eta vs tors. theta energy: -5.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -170.541478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.541478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.541478 (E_RNA) where: Base-Base interactions energy: -101.798 where: short stacking energy: -55.464 Base-Backbone interact. energy: -0.782 local terms energy: -67.960928 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -11.047 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -14.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -165.976919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.976919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.976919 (E_RNA) where: Base-Base interactions energy: -101.730 where: short stacking energy: -54.916 Base-Backbone interact. energy: -0.024 local terms energy: -64.222626 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -14.096 flat angles C4'-P-C4' energy: -10.461 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -11.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -91.511810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.511810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.511810 (E_RNA) where: Base-Base interactions energy: -32.839 where: short stacking energy: -32.839 Base-Backbone interact. energy: -0.060 local terms energy: -58.612902 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -7.962 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: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -92.030474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.030474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.030474 (E_RNA) where: Base-Base interactions energy: -40.465 where: short stacking energy: -40.465 Base-Backbone interact. energy: -0.001 local terms energy: -51.565170 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -12.663 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -4.547 tors. eta vs tors. theta energy: -6.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -91.351822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.351822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.351822 (E_RNA) where: Base-Base interactions energy: -42.604 where: short stacking energy: -35.500 Base-Backbone interact. energy: -2.006 local terms energy: -46.741554 where: bonds (distance) C4'-P energy: -6.461 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -11.311 flat angles P-C4'-P energy: -7.966 tors. eta vs tors. theta energy: -3.115 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: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -89.029995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.029995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.029995 (E_RNA) where: Base-Base interactions energy: -37.648 where: short stacking energy: -31.991 Base-Backbone interact. energy: -0.040 local terms energy: -51.342023 where: bonds (distance) C4'-P energy: -8.572 bonds (distance) P-C4' energy: -9.446 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -7.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -79.036778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.036778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.036778 (E_RNA) where: Base-Base interactions energy: -29.167 where: short stacking energy: -25.401 Base-Backbone interact. energy: -0.115 local terms energy: -49.754556 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -6.203 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: -5.318 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: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -216.024363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.024363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.024363 (E_RNA) where: Base-Base interactions energy: -132.805 where: short stacking energy: -77.793 Base-Backbone interact. energy: -0.480 local terms energy: -82.739477 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -22.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -218.802773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.802773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.802773 (E_RNA) where: Base-Base interactions energy: -141.898 where: short stacking energy: -64.393 Base-Backbone interact. energy: -0.061 local terms energy: -76.843974 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -18.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -169.806360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.806360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.806360 (E_RNA) where: Base-Base interactions energy: -96.189 where: short stacking energy: -58.938 Base-Backbone interact. energy: -0.649 local terms energy: -72.968476 where: bonds (distance) C4'-P energy: -11.489 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -13.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -177.266449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.266449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.266449 (E_RNA) where: Base-Base interactions energy: -104.850 where: short stacking energy: -67.245 Base-Backbone interact. energy: -0.208 local terms energy: -72.208190 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -12.076 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -19.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -157.557614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.557614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.557614 (E_RNA) where: Base-Base interactions energy: -90.928 where: short stacking energy: -50.574 Base-Backbone interact. energy: -0.416 local terms energy: -66.213504 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -5.396 tors. eta vs tors. theta energy: -11.913 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: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -102.228011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.228011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.228011 (E_RNA) where: Base-Base interactions energy: -51.343 where: short stacking energy: -33.933 Base-Backbone interact. energy: -0.125 local terms energy: -50.760095 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -11.197 flat angles C4'-P-C4' energy: -9.523 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -2.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -105.697360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.697360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.697360 (E_RNA) where: Base-Base interactions energy: -52.286 where: short stacking energy: -43.761 Base-Backbone interact. energy: -0.091 local terms energy: -53.319846 where: bonds (distance) C4'-P energy: -7.021 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -13.300 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -7.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -84.429043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.429043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.429043 (E_RNA) where: Base-Base interactions energy: -29.281 where: short stacking energy: -28.826 Base-Backbone interact. energy: -0.439 local terms energy: -54.709097 where: bonds (distance) C4'-P energy: -10.484 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -2.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -83.492406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.492406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.492406 (E_RNA) where: Base-Base interactions energy: -28.907 where: short stacking energy: -28.907 Base-Backbone interact. energy: -0.170 local terms energy: -54.415405 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -11.701 flat angles C4'-P-C4' energy: -9.300 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -7.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -81.718455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.718455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.718455 (E_RNA) where: Base-Base interactions energy: -36.178 where: short stacking energy: -29.238 Base-Backbone interact. energy: -0.144 local terms energy: -45.396211 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -10.748 flat angles P-C4'-P energy: -1.148 tors. eta vs tors. theta energy: -4.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -222.576533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.576533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.576533 (E_RNA) where: Base-Base interactions energy: -143.670 where: short stacking energy: -67.669 Base-Backbone interact. energy: -0.013 local terms energy: -78.893733 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -18.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -202.825167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.825167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.825167 (E_RNA) where: Base-Base interactions energy: -130.699 where: short stacking energy: -67.446 Base-Backbone interact. energy: -0.045 local terms energy: -72.081364 where: bonds (distance) C4'-P energy: -9.126 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -18.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -181.984914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.984914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.984914 (E_RNA) where: Base-Base interactions energy: -110.023 where: short stacking energy: -57.844 Base-Backbone interact. energy: -0.001 local terms energy: -71.960843 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -11.395 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -17.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -173.109884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.109884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.109884 (E_RNA) where: Base-Base interactions energy: -104.558 where: short stacking energy: -46.683 Base-Backbone interact. energy: -0.004 local terms energy: -68.547016 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -13.476 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: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -151.014112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.014112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.014112 (E_RNA) where: Base-Base interactions energy: -89.080 where: short stacking energy: -48.418 Base-Backbone interact. energy: -0.170 local terms energy: -61.763818 where: bonds (distance) C4'-P energy: -12.143 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -11.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -106.711764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.711764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.711764 (E_RNA) where: Base-Base interactions energy: -42.310 where: short stacking energy: -42.310 Base-Backbone interact. energy: -0.014 local terms energy: -64.387886 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -11.164 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: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -105.181609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.181609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.181609 (E_RNA) where: Base-Base interactions energy: -54.174 where: short stacking energy: -28.610 Base-Backbone interact. energy: -0.066 local terms energy: -50.941774 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -6.868 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: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -85.908231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.908231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.908231 (E_RNA) where: Base-Base interactions energy: -32.385 where: short stacking energy: -23.676 Base-Backbone interact. energy: -0.272 local terms energy: -53.251374 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -2.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -76.750998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.750998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.750998 (E_RNA) where: Base-Base interactions energy: -35.796 where: short stacking energy: -28.514 Base-Backbone interact. energy: -0.145 local terms energy: -40.809364 where: bonds (distance) C4'-P energy: -6.246 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -7.502 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -1.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -79.867732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.867732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.867732 (E_RNA) where: Base-Base interactions energy: -35.933 where: short stacking energy: -30.091 Base-Backbone interact. energy: 1.264 local terms energy: -45.198380 where: bonds (distance) C4'-P energy: -10.233 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -11.611 flat angles P-C4'-P energy: -7.344 tors. eta vs tors. theta energy: 1.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -220.226243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.226243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.226243 (E_RNA) where: Base-Base interactions energy: -141.773 where: short stacking energy: -75.682 Base-Backbone interact. energy: -0.001 local terms energy: -78.452669 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -19.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -189.597442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.597442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.597442 (E_RNA) where: Base-Base interactions energy: -115.398 where: short stacking energy: -67.513 Base-Backbone interact. energy: -0.729 local terms energy: -73.471065 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -12.062 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -17.161 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: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -204.888403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.888403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.888403 (E_RNA) where: Base-Base interactions energy: -139.566 where: short stacking energy: -71.095 Base-Backbone interact. energy: -0.564 local terms energy: -64.757685 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -10.652 flat angles C4'-P-C4' energy: -11.703 flat angles P-C4'-P energy: -7.010 tors. eta vs tors. theta energy: -19.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -147.698085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.698085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.698085 (E_RNA) where: Base-Base interactions energy: -85.948 where: short stacking energy: -49.798 Base-Backbone interact. energy: -0.187 local terms energy: -61.562967 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -12.428 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -9.935 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: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -147.714559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.714559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.714559 (E_RNA) where: Base-Base interactions energy: -90.937 where: short stacking energy: -51.203 Base-Backbone interact. energy: -0.009 local terms energy: -56.768845 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -3.915 tors. eta vs tors. theta energy: -10.390 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: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -95.060202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.060202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.060202 (E_RNA) where: Base-Base interactions energy: -37.291 where: short stacking energy: -33.799 Base-Backbone interact. energy: -0.357 local terms energy: -57.411402 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -8.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -96.140726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.140726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.140726 (E_RNA) where: Base-Base interactions energy: -40.047 where: short stacking energy: -36.842 Base-Backbone interact. energy: -0.100 local terms energy: -55.993430 where: bonds (distance) C4'-P energy: -7.185 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -11.312 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -9.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -85.675002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.675002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.675002 (E_RNA) where: Base-Base interactions energy: -39.343 where: short stacking energy: -38.324 Base-Backbone interact. energy: 0.437 local terms energy: -46.769155 where: bonds (distance) C4'-P energy: -10.463 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -11.340 flat angles P-C4'-P energy: -6.762 tors. eta vs tors. theta energy: -1.297 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: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -79.169659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.169659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.169659 (E_RNA) where: Base-Base interactions energy: -29.631 where: short stacking energy: -29.631 Base-Backbone interact. energy: -0.100 local terms energy: -49.437911 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -12.998 flat angles P-C4'-P energy: -5.875 tors. eta vs tors. theta energy: -1.777 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: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -94.230875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.230875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.230875 (E_RNA) where: Base-Base interactions energy: -42.307 where: short stacking energy: -37.445 Base-Backbone interact. energy: -0.254 local terms energy: -51.669617 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -8.898 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -4.027 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: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -221.814663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.814663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.814663 (E_RNA) where: Base-Base interactions energy: -141.199 where: short stacking energy: -73.818 Base-Backbone interact. energy: -0.805 local terms energy: -79.810982 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -20.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -210.271876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.271876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.271876 (E_RNA) where: Base-Base interactions energy: -130.394 where: short stacking energy: -68.569 Base-Backbone interact. energy: -0.300 local terms energy: -79.578270 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -22.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -198.723333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.723333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.723333 (E_RNA) where: Base-Base interactions energy: -126.395 where: short stacking energy: -64.854 Base-Backbone interact. energy: -0.060 local terms energy: -72.268419 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -9.540 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -18.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -179.939709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.939709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.939709 (E_RNA) where: Base-Base interactions energy: -111.988 where: short stacking energy: -70.618 Base-Backbone interact. energy: -0.884 local terms energy: -67.068365 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -10.548 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -17.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -161.344854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.344854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.344854 (E_RNA) where: Base-Base interactions energy: -100.041 where: short stacking energy: -50.955 Base-Backbone interact. energy: 1.252 local terms energy: -62.556439 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -12.538 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -11.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -104.654881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.654881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.654881 (E_RNA) where: Base-Base interactions energy: -45.295 where: short stacking energy: -37.362 Base-Backbone interact. energy: -0.878 local terms energy: -58.481505 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -10.585 flat angles C4'-P-C4' energy: -13.899 flat angles P-C4'-P energy: -7.642 tors. eta vs tors. theta energy: -13.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -78.648702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.648702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.648702 (E_RNA) where: Base-Base interactions energy: -29.585 where: short stacking energy: -29.585 Base-Backbone interact. energy: -0.007 local terms energy: -49.056486 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -11.978 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: -0.253 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: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -85.266005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.266005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.266005 (E_RNA) where: Base-Base interactions energy: -36.319 where: short stacking energy: -35.588 Base-Backbone interact. energy: -0.035 local terms energy: -48.912734 where: bonds (distance) C4'-P energy: -5.151 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -2.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -90.496884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.496884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.496884 (E_RNA) where: Base-Base interactions energy: -34.834 where: short stacking energy: -34.678 Base-Backbone interact. energy: -0.113 local terms energy: -55.549784 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -8.046 flat angles C4'-P-C4' energy: -12.258 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -10.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -95.117179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.117179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.117179 (E_RNA) where: Base-Base interactions energy: -46.137 where: short stacking energy: -46.440 Base-Backbone interact. energy: -0.007 local terms energy: -48.972824 where: bonds (distance) C4'-P energy: -9.034 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -11.438 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -5.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -225.085798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.085798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.085798 (E_RNA) where: Base-Base interactions energy: -144.799 where: short stacking energy: -72.917 Base-Backbone interact. energy: -0.011 local terms energy: -80.276538 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -21.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -209.155139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.155139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.155139 (E_RNA) where: Base-Base interactions energy: -132.833 where: short stacking energy: -72.407 Base-Backbone interact. energy: -0.564 local terms energy: -75.758508 where: bonds (distance) C4'-P energy: -9.648 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -189.456035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.456035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.456035 (E_RNA) where: Base-Base interactions energy: -111.883 where: short stacking energy: -65.016 Base-Backbone interact. energy: -0.337 local terms energy: -77.236131 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -19.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -195.991458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.991458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.991458 (E_RNA) where: Base-Base interactions energy: -121.616 where: short stacking energy: -66.228 Base-Backbone interact. energy: -0.045 local terms energy: -74.329685 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -6.986 tors. eta vs tors. theta energy: -19.726 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: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -155.438793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.438793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.438793 (E_RNA) where: Base-Base interactions energy: -92.945 where: short stacking energy: -43.674 Base-Backbone interact. energy: -0.653 local terms energy: -61.841012 where: bonds (distance) C4'-P energy: -10.854 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -10.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -100.865923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.865923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.865923 (E_RNA) where: Base-Base interactions energy: -37.366 where: short stacking energy: -35.739 Base-Backbone interact. energy: -0.113 local terms energy: -63.386746 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -7.878 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: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -82.297236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.297236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.297236 (E_RNA) where: Base-Base interactions energy: -35.851 where: short stacking energy: -34.867 Base-Backbone interact. energy: -0.655 local terms energy: -45.791224 where: bonds (distance) C4'-P energy: -12.834 bonds (distance) P-C4' energy: -12.335 flat angles C4'-P-C4' energy: -10.781 flat angles P-C4'-P energy: -7.757 tors. eta vs tors. theta energy: -2.085 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: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -86.531262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.531262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.531262 (E_RNA) where: Base-Base interactions energy: -36.191 where: short stacking energy: -22.204 Base-Backbone interact. energy: -0.565 local terms energy: -49.775430 where: bonds (distance) C4'-P energy: -12.949 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -4.238 tors. eta vs tors. theta energy: -3.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -86.686322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.686322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.686322 (E_RNA) where: Base-Base interactions energy: -33.035 where: short stacking energy: -33.235 Base-Backbone interact. energy: -0.157 local terms energy: -53.494318 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -6.012 tors. eta vs tors. theta energy: -4.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -71.599835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.599835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.599835 (E_RNA) where: Base-Base interactions energy: -24.923 where: short stacking energy: -22.840 Base-Backbone interact. energy: -0.621 local terms energy: -46.056180 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -10.233 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: 0.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -220.005474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.005474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.005474 (E_RNA) where: Base-Base interactions energy: -133.894 where: short stacking energy: -70.602 Base-Backbone interact. energy: -0.259 local terms energy: -85.853048 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -215.095473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.095473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.095473 (E_RNA) where: Base-Base interactions energy: -140.257 where: short stacking energy: -69.720 Base-Backbone interact. energy: -0.015 local terms energy: -74.823836 where: bonds (distance) C4'-P energy: -10.903 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -22.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -195.435676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.435676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.435676 (E_RNA) where: Base-Base interactions energy: -125.566 where: short stacking energy: -74.125 Base-Backbone interact. energy: -0.723 local terms energy: -69.146723 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -10.125 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -201.294795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.294795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.294795 (E_RNA) where: Base-Base interactions energy: -130.649 where: short stacking energy: -62.078 Base-Backbone interact. energy: -0.469 local terms energy: -70.176246 where: bonds (distance) C4'-P energy: -11.946 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -15.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -176.652628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.652628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.652628 (E_RNA) where: Base-Base interactions energy: -102.138 where: short stacking energy: -59.275 Base-Backbone interact. energy: -0.155 local terms energy: -74.359468 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -13.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -98.245615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.245615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.245615 (E_RNA) where: Base-Base interactions energy: -39.818 where: short stacking energy: -39.818 Base-Backbone interact. energy: -0.062 local terms energy: -58.365264 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: -4.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -90.210380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.210380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.210380 (E_RNA) where: Base-Base interactions energy: -32.864 where: short stacking energy: -31.417 Base-Backbone interact. energy: -0.008 local terms energy: -57.337981 where: bonds (distance) C4'-P energy: -8.957 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -7.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -79.392692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.392692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.392692 (E_RNA) where: Base-Base interactions energy: -25.937 where: short stacking energy: -18.564 Base-Backbone interact. energy: -0.055 local terms energy: -53.400236 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -5.671 tors. eta vs tors. theta energy: -3.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -76.586344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.586344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.586344 (E_RNA) where: Base-Base interactions energy: -25.055 where: short stacking energy: -23.620 Base-Backbone interact. energy: -0.601 local terms energy: -50.930917 where: bonds (distance) C4'-P energy: -10.361 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -6.883 tors. eta vs tors. theta energy: -0.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -72.656144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.656144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.656144 (E_RNA) where: Base-Base interactions energy: -28.774 where: short stacking energy: -27.571 Base-Backbone interact. energy: -0.291 local terms energy: -43.590504 where: bonds (distance) C4'-P energy: -9.254 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -10.827 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -0.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -221.793834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.793834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.793834 (E_RNA) where: Base-Base interactions energy: -135.467 where: short stacking energy: -72.982 Base-Backbone interact. energy: -0.576 local terms energy: -85.750923 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -23.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -218.618168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.618168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.618168 (E_RNA) where: Base-Base interactions energy: -140.058 where: short stacking energy: -74.767 Base-Backbone interact. energy: -0.335 local terms energy: -78.225462 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -19.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -203.930450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.930450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.930450 (E_RNA) where: Base-Base interactions energy: -125.837 where: short stacking energy: -72.495 Base-Backbone interact. energy: -0.200 local terms energy: -77.892832 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -13.343 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -22.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -180.129385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.129385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.129385 (E_RNA) where: Base-Base interactions energy: -109.566 where: short stacking energy: -58.981 Base-Backbone interact. energy: -0.199 local terms energy: -70.363740 where: bonds (distance) C4'-P energy: -11.390 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -15.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -154.054408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.054408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.054408 (E_RNA) where: Base-Base interactions energy: -91.079 where: short stacking energy: -44.803 Base-Backbone interact. energy: -0.197 local terms energy: -62.779343 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -9.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -101.817550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.817550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.817550 (E_RNA) where: Base-Base interactions energy: -53.049 where: short stacking energy: -37.671 Base-Backbone interact. energy: -0.281 local terms energy: -48.488449 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -9.801 flat angles C4'-P-C4' energy: -10.874 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -6.095 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: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -96.405877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.405877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.405877 (E_RNA) where: Base-Base interactions energy: -34.918 where: short stacking energy: -34.377 Base-Backbone interact. energy: -0.472 local terms energy: -61.015602 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -12.372 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -7.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -106.568398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.568398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.568398 (E_RNA) where: Base-Base interactions energy: -65.783 where: short stacking energy: -26.940 Base-Backbone interact. energy: -1.036 local terms energy: -39.749080 where: bonds (distance) C4'-P energy: -9.742 bonds (distance) P-C4' energy: -11.839 flat angles C4'-P-C4' energy: -11.349 flat angles P-C4'-P energy: -4.874 tors. eta vs tors. theta energy: -1.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -78.079618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.079618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.079618 (E_RNA) where: Base-Base interactions energy: -33.244 where: short stacking energy: -23.147 Base-Backbone interact. energy: -0.008 local terms energy: -44.827424 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -11.976 flat angles C4'-P-C4' energy: -10.731 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: 1.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -82.286576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.286576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.286576 (E_RNA) where: Base-Base interactions energy: -34.836 where: short stacking energy: -25.688 Base-Backbone interact. energy: -0.290 local terms energy: -47.160737 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -1.439 tors. eta vs tors. theta energy: 2.789 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: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -223.834990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.834990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.834990 (E_RNA) where: Base-Base interactions energy: -143.160 where: short stacking energy: -72.407 Base-Backbone interact. energy: -0.069 local terms energy: -80.606040 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -22.090 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: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -217.736182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.736182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.736182 (E_RNA) where: Base-Base interactions energy: -138.404 where: short stacking energy: -67.682 Base-Backbone interact. energy: -0.305 local terms energy: -79.027019 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -14.815 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -23.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -201.982949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.982949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.982949 (E_RNA) where: Base-Base interactions energy: -131.745 where: short stacking energy: -71.439 Base-Backbone interact. energy: -0.608 local terms energy: -69.629047 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -9.446 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -18.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -177.792302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.792302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.792302 (E_RNA) where: Base-Base interactions energy: -109.035 where: short stacking energy: -61.873 Base-Backbone interact. energy: -1.003 local terms energy: -67.753877 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -7.041 tors. eta vs tors. theta energy: -17.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -153.824010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.824010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.824010 (E_RNA) where: Base-Base interactions energy: -89.622 where: short stacking energy: -50.541 Base-Backbone interact. energy: -0.085 local terms energy: -64.117336 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -9.878 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -12.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -101.507334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.507334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.507334 (E_RNA) where: Base-Base interactions energy: -48.796 where: short stacking energy: -16.557 Base-Backbone interact. energy: -0.445 local terms energy: -52.266051 where: bonds (distance) C4'-P energy: -10.764 bonds (distance) P-C4' energy: -14.301 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -3.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -103.802919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.802919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.802919 (E_RNA) where: Base-Base interactions energy: -47.532 where: short stacking energy: -47.532 Base-Backbone interact. energy: -0.492 local terms energy: -55.777977 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -12.203 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -5.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -92.028535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.028535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.028535 (E_RNA) where: Base-Base interactions energy: -43.861 where: short stacking energy: -26.811 Base-Backbone interact. energy: -0.693 local terms energy: -47.474631 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -9.499 flat angles P-C4'-P energy: -6.368 tors. eta vs tors. theta energy: 0.040 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: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -80.059365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.059365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.059365 (E_RNA) where: Base-Base interactions energy: -38.550 where: short stacking energy: -26.187 Base-Backbone interact. energy: -0.078 local terms energy: -41.430962 where: bonds (distance) C4'-P energy: -12.179 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -3.541 tors. eta vs tors. theta energy: 4.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -82.229879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.229879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.229879 (E_RNA) where: Base-Base interactions energy: -36.565 where: short stacking energy: -23.174 Base-Backbone interact. energy: -0.029 local terms energy: -45.635091 where: bonds (distance) C4'-P energy: -10.522 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -10.053 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -1.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -217.531500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.531500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.531500 (E_RNA) where: Base-Base interactions energy: -138.641 where: short stacking energy: -78.221 Base-Backbone interact. energy: -0.036 local terms energy: -78.854242 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -20.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -191.787892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.787892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.787892 (E_RNA) where: Base-Base interactions energy: -121.171 where: short stacking energy: -65.941 Base-Backbone interact. energy: -0.281 local terms energy: -70.335834 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -16.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -201.291713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.291713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.291713 (E_RNA) where: Base-Base interactions energy: -134.090 where: short stacking energy: -61.264 Base-Backbone interact. energy: -0.095 local terms energy: -67.106881 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -12.989 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: -16.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -162.101088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.101088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.101088 (E_RNA) where: Base-Base interactions energy: -99.544 where: short stacking energy: -42.337 Base-Backbone interact. energy: -0.302 local terms energy: -62.255679 where: bonds (distance) C4'-P energy: -11.553 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -6.745 tors. eta vs tors. theta energy: -12.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -154.827966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.827966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.827966 (E_RNA) where: Base-Base interactions energy: -97.625 where: short stacking energy: -47.866 Base-Backbone interact. energy: 1.963 local terms energy: -59.166078 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -10.542 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -12.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -95.183348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.183348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.183348 (E_RNA) where: Base-Base interactions energy: -45.382 where: short stacking energy: -31.492 Base-Backbone interact. energy: -0.761 local terms energy: -49.040543 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -10.038 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -4.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -101.422539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.422539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.422539 (E_RNA) where: Base-Base interactions energy: -49.026 where: short stacking energy: -22.150 Base-Backbone interact. energy: -0.634 local terms energy: -51.763143 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -1.332 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: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -91.428319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.428319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.428319 (E_RNA) where: Base-Base interactions energy: -35.371 where: short stacking energy: -35.371 Base-Backbone interact. energy: -0.122 local terms energy: -55.935594 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -11.350 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -6.346 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: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -79.014235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.014235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.014235 (E_RNA) where: Base-Base interactions energy: -30.532 where: short stacking energy: -30.325 Base-Backbone interact. energy: -0.215 local terms energy: -48.267638 where: bonds (distance) C4'-P energy: -8.195 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -2.257 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: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -76.230034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.230034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.230034 (E_RNA) where: Base-Base interactions energy: -27.616 where: short stacking energy: -19.527 Base-Backbone interact. energy: -0.234 local terms energy: -48.379759 where: bonds (distance) C4'-P energy: -12.174 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -6.975 tors. eta vs tors. theta energy: -0.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -220.298150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.298150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.298150 (E_RNA) where: Base-Base interactions energy: -141.918 where: short stacking energy: -72.655 Base-Backbone interact. energy: -0.003 local terms energy: -78.377336 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -18.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -193.074960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.074960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.074960 (E_RNA) where: Base-Base interactions energy: -117.683 where: short stacking energy: -73.516 Base-Backbone interact. energy: -0.121 local terms energy: -75.271234 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -12.090 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -18.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -208.850805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.850805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.850805 (E_RNA) where: Base-Base interactions energy: -134.364 where: short stacking energy: -56.216 Base-Backbone interact. energy: -0.177 local terms energy: -74.309737 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -14.394 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -16.365 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: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -180.890077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.890077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.890077 (E_RNA) where: Base-Base interactions energy: -108.291 where: short stacking energy: -57.669 Base-Backbone interact. energy: -0.812 local terms energy: -71.786380 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -17.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -155.055399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.055399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.055399 (E_RNA) where: Base-Base interactions energy: -92.452 where: short stacking energy: -53.558 Base-Backbone interact. energy: -0.487 local terms energy: -62.115870 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -9.300 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -13.600 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: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -101.724021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.724021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.724021 (E_RNA) where: Base-Base interactions energy: -43.845 where: short stacking energy: -43.597 Base-Backbone interact. energy: -0.187 local terms energy: -57.691733 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -11.567 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -8.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -104.726289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.726289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.726289 (E_RNA) where: Base-Base interactions energy: -42.010 where: short stacking energy: -37.283 Base-Backbone interact. energy: -0.005 local terms energy: -62.710413 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -11.950 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -8.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -114.153140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.153140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.153140 (E_RNA) where: Base-Base interactions energy: -64.675 where: short stacking energy: -35.888 Base-Backbone interact. energy: 2.152 local terms energy: -51.629896 where: bonds (distance) C4'-P energy: -10.500 bonds (distance) P-C4' energy: -13.297 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -4.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -83.936678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.936678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.936678 (E_RNA) where: Base-Base interactions energy: -40.453 where: short stacking energy: -41.253 Base-Backbone interact. energy: -0.194 local terms energy: -43.289602 where: bonds (distance) C4'-P energy: -7.545 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -10.352 flat angles P-C4'-P energy: -4.336 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: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -77.472669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.472669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.472669 (E_RNA) where: Base-Base interactions energy: -44.186 where: short stacking energy: -31.849 Base-Backbone interact. energy: -0.725 local terms energy: -32.561648 where: bonds (distance) C4'-P energy: -5.993 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -9.191 flat angles P-C4'-P energy: -2.909 tors. eta vs tors. theta energy: 0.735 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: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -228.046309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.046309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.046309 (E_RNA) where: Base-Base interactions energy: -144.685 where: short stacking energy: -75.892 Base-Backbone interact. energy: -0.272 local terms energy: -83.089093 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -20.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -219.171947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.171947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.171947 (E_RNA) where: Base-Base interactions energy: -142.342 where: short stacking energy: -72.436 Base-Backbone interact. energy: -0.005 local terms energy: -76.824112 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -20.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -185.068688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.068688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.068688 (E_RNA) where: Base-Base interactions energy: -111.209 where: short stacking energy: -69.851 Base-Backbone interact. energy: -0.075 local terms energy: -73.785283 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -18.928 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: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -153.407267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.407267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.407267 (E_RNA) where: Base-Base interactions energy: -92.007 where: short stacking energy: -52.654 Base-Backbone interact. energy: 0.201 local terms energy: -61.601747 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -11.928 flat angles C4'-P-C4' energy: -9.580 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -15.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -170.041108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.041108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.041108 (E_RNA) where: Base-Base interactions energy: -112.345 where: short stacking energy: -56.042 Base-Backbone interact. energy: 0.249 local terms energy: -57.944193 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -2.642 tors. eta vs tors. theta energy: -12.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -109.576093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.576093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.576093 (E_RNA) where: Base-Base interactions energy: -51.208 where: short stacking energy: -50.697 Base-Backbone interact. energy: -0.009 local terms energy: -58.359287 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -6.468 tors. eta vs tors. theta energy: -6.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -92.342109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.342109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.342109 (E_RNA) where: Base-Base interactions energy: -35.207 where: short stacking energy: -30.500 Base-Backbone interact. energy: -0.084 local terms energy: -57.050961 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -1.874 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: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -117.234416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.234416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.234416 (E_RNA) where: Base-Base interactions energy: -55.433 where: short stacking energy: -37.186 Base-Backbone interact. energy: -0.030 local terms energy: -61.771508 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -8.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -87.248184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.248184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.248184 (E_RNA) where: Base-Base interactions energy: -49.338 where: short stacking energy: -30.694 Base-Backbone interact. energy: 0.264 local terms energy: -38.174578 where: bonds (distance) C4'-P energy: -7.285 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -10.333 flat angles P-C4'-P energy: -4.049 tors. eta vs tors. theta energy: -3.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -83.721149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.721149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.721149 (E_RNA) where: Base-Base interactions energy: -32.359 where: short stacking energy: -26.858 Base-Backbone interact. energy: 0.681 local terms energy: -52.043369 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -14.102 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -2.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -199.950114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.950114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.950114 (E_RNA) where: Base-Base interactions energy: -128.930 where: short stacking energy: -59.630 Base-Backbone interact. energy: -0.355 local terms energy: -70.665670 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -12.544 flat angles P-C4'-P energy: -12.012 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: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -220.130329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.130329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.130329 (E_RNA) where: Base-Base interactions energy: -139.833 where: short stacking energy: -70.559 Base-Backbone interact. energy: -0.024 local terms energy: -80.272946 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -19.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -194.542571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.542571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.542571 (E_RNA) where: Base-Base interactions energy: -123.525 where: short stacking energy: -55.652 Base-Backbone interact. energy: -0.479 local terms energy: -70.538857 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -13.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -171.864218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.864218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.864218 (E_RNA) where: Base-Base interactions energy: -101.676 where: short stacking energy: -54.259 Base-Backbone interact. energy: -0.624 local terms energy: -69.563739 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -12.407 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -13.792 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: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -160.942514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.942514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.942514 (E_RNA) where: Base-Base interactions energy: -93.614 where: short stacking energy: -41.380 Base-Backbone interact. energy: -1.044 local terms energy: -66.284047 where: bonds (distance) C4'-P energy: -13.376 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -13.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -103.966259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.966259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.966259 (E_RNA) where: Base-Base interactions energy: -56.885 where: short stacking energy: -32.382 Base-Backbone interact. energy: 0.857 local terms energy: -47.938385 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -11.556 flat angles C4'-P-C4' energy: -8.902 flat angles P-C4'-P energy: -8.069 tors. eta vs tors. theta energy: -2.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -92.279951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.279951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.279951 (E_RNA) where: Base-Base interactions energy: -31.822 where: short stacking energy: -31.822 Base-Backbone interact. energy: -0.395 local terms energy: -60.062929 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -4.798 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: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -94.257823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.257823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.257823 (E_RNA) where: Base-Base interactions energy: -38.709 where: short stacking energy: -36.364 Base-Backbone interact. energy: -0.071 local terms energy: -55.478247 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -12.489 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -4.093 tors. eta vs tors. theta energy: -6.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -78.584541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.584541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.584541 (E_RNA) where: Base-Base interactions energy: -30.379 where: short stacking energy: -30.379 Base-Backbone interact. energy: -0.028 local terms energy: -48.177345 where: bonds (distance) C4'-P energy: -9.592 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -10.555 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -2.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -79.142444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.142444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.142444 (E_RNA) where: Base-Base interactions energy: -28.362 where: short stacking energy: -25.544 Base-Backbone interact. energy: -0.240 local terms energy: -50.540305 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -10.602 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -2.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -202.988410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.988410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.988410 (E_RNA) where: Base-Base interactions energy: -129.402 where: short stacking energy: -70.626 Base-Backbone interact. energy: 0.529 local terms energy: -74.115595 where: bonds (distance) C4'-P energy: -9.176 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -12.779 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: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -182.535137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.535137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.535137 (E_RNA) where: Base-Base interactions energy: -116.883 where: short stacking energy: -54.275 Base-Backbone interact. energy: -0.284 local terms energy: -65.368360 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -8.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -181.701683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.701683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.701683 (E_RNA) where: Base-Base interactions energy: -106.807 where: short stacking energy: -58.651 Base-Backbone interact. energy: -0.031 local terms energy: -74.862809 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -19.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -163.120402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.120402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.120402 (E_RNA) where: Base-Base interactions energy: -100.458 where: short stacking energy: -61.782 Base-Backbone interact. energy: -0.733 local terms energy: -61.929037 where: bonds (distance) C4'-P energy: -11.391 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -12.588 flat angles P-C4'-P energy: -5.956 tors. eta vs tors. theta energy: -14.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -160.466634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.466634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.466634 (E_RNA) where: Base-Base interactions energy: -99.229 where: short stacking energy: -48.307 Base-Backbone interact. energy: -0.478 local terms energy: -60.760071 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -11.616 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -8.266 tors. eta vs tors. theta energy: -9.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -99.008580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.008580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.008580 (E_RNA) where: Base-Base interactions energy: -46.933 where: short stacking energy: -46.390 Base-Backbone interact. energy: -0.304 local terms energy: -51.772048 where: bonds (distance) C4'-P energy: -10.145 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -8.993 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -6.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -90.465015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.465015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.465015 (E_RNA) where: Base-Base interactions energy: -34.570 where: short stacking energy: -32.685 Base-Backbone interact. energy: -0.401 local terms energy: -55.494678 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -13.436 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -4.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -95.227419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.227419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.227419 (E_RNA) where: Base-Base interactions energy: -45.160 where: short stacking energy: -38.279 Base-Backbone interact. energy: -0.176 local terms energy: -49.891615 where: bonds (distance) C4'-P energy: -10.365 bonds (distance) P-C4' energy: -10.772 flat angles C4'-P-C4' energy: -11.796 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -6.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -87.458517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.458517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.458517 (E_RNA) where: Base-Base interactions energy: -38.392 where: short stacking energy: -26.971 Base-Backbone interact. energy: -0.266 local terms energy: -48.800508 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -12.293 flat angles P-C4'-P energy: -2.092 tors. eta vs tors. theta energy: -5.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -83.966348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.966348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.966348 (E_RNA) where: Base-Base interactions energy: -42.070 where: short stacking energy: -28.638 Base-Backbone interact. energy: -0.052 local terms energy: -41.845166 where: bonds (distance) C4'-P energy: -10.940 bonds (distance) P-C4' energy: -12.539 flat angles C4'-P-C4' energy: -5.969 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -4.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -209.375588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.375588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.375588 (E_RNA) where: Base-Base interactions energy: -137.351 where: short stacking energy: -77.873 Base-Backbone interact. energy: -0.218 local terms energy: -71.805766 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -11.984 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -21.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -190.882812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.882812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.882812 (E_RNA) where: Base-Base interactions energy: -121.438 where: short stacking energy: -60.084 Base-Backbone interact. energy: -0.062 local terms energy: -69.381956 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -10.968 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -14.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -189.503213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.503213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.503213 (E_RNA) where: Base-Base interactions energy: -114.906 where: short stacking energy: -50.117 Base-Backbone interact. energy: -1.729 local terms energy: -72.868232 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -16.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -168.362955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.362955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.362955 (E_RNA) where: Base-Base interactions energy: -102.009 where: short stacking energy: -57.718 Base-Backbone interact. energy: -0.124 local terms energy: -66.229896 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -13.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -171.054890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.054890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.054890 (E_RNA) where: Base-Base interactions energy: -98.777 where: short stacking energy: -56.844 Base-Backbone interact. energy: 0.176 local terms energy: -72.454117 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -13.823 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -15.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -92.785112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.785112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.785112 (E_RNA) where: Base-Base interactions energy: -49.498 where: short stacking energy: -42.935 Base-Backbone interact. energy: -0.035 local terms energy: -43.252971 where: bonds (distance) C4'-P energy: -7.880 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -2.683 tors. eta vs tors. theta energy: -5.277 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: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -90.951001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.951001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.951001 (E_RNA) where: Base-Base interactions energy: -35.212 where: short stacking energy: -23.053 Base-Backbone interact. energy: 1.112 local terms energy: -56.850572 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -9.538 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -3.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -90.142000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.142000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.142000 (E_RNA) where: Base-Base interactions energy: -35.151 where: short stacking energy: -35.151 Base-Backbone interact. energy: -0.111 local terms energy: -54.880183 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -12.033 flat angles P-C4'-P energy: -6.744 tors. eta vs tors. theta energy: -6.710 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: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -77.007001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.007001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.007001 (E_RNA) where: Base-Base interactions energy: -36.454 where: short stacking energy: -34.601 Base-Backbone interact. energy: -0.174 local terms energy: -40.378580 where: bonds (distance) C4'-P energy: -11.868 bonds (distance) P-C4' energy: -10.412 flat angles C4'-P-C4' energy: -13.258 flat angles P-C4'-P energy: -2.437 tors. eta vs tors. theta energy: -2.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -80.235103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.235103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.235103 (E_RNA) where: Base-Base interactions energy: -35.124 where: short stacking energy: -27.546 Base-Backbone interact. energy: -0.086 local terms energy: -45.025439 where: bonds (distance) C4'-P energy: -8.320 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -9.274 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -2.172 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: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -213.744807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.744807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.744807 (E_RNA) where: Base-Base interactions energy: -134.864 where: short stacking energy: -65.521 Base-Backbone interact. energy: -0.021 local terms energy: -78.859364 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -23.828 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: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -197.124316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.124316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.124316 (E_RNA) where: Base-Base interactions energy: -121.337 where: short stacking energy: -64.567 Base-Backbone interact. energy: -0.708 local terms energy: -75.079510 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -16.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -178.240451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.240451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.240451 (E_RNA) where: Base-Base interactions energy: -110.516 where: short stacking energy: -50.330 Base-Backbone interact. energy: -1.258 local terms energy: -66.466412 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -12.357 flat angles P-C4'-P energy: -4.023 tors. eta vs tors. theta energy: -17.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -158.306260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.306260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.306260 (E_RNA) where: Base-Base interactions energy: -100.213 where: short stacking energy: -49.805 Base-Backbone interact. energy: -0.289 local terms energy: -57.803593 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -13.062 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -8.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -186.137009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.137009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.137009 (E_RNA) where: Base-Base interactions energy: -114.649 where: short stacking energy: -68.240 Base-Backbone interact. energy: -0.280 local terms energy: -71.208133 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -17.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -151.916072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.916072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.916072 (E_RNA) where: Base-Base interactions energy: -88.983 where: short stacking energy: -44.057 Base-Backbone interact. energy: -0.301 local terms energy: -62.632974 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -14.432 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -9.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -87.174237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.174237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.174237 (E_RNA) where: Base-Base interactions energy: -42.745 where: short stacking energy: -28.332 Base-Backbone interact. energy: -0.454 local terms energy: -43.975804 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -9.060 flat angles P-C4'-P energy: -4.147 tors. eta vs tors. theta energy: -2.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -84.283760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.283760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.283760 (E_RNA) where: Base-Base interactions energy: -33.852 where: short stacking energy: -19.812 Base-Backbone interact. energy: -0.837 local terms energy: -49.594208 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -3.651 tors. eta vs tors. theta energy: 1.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -83.878793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.878793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.878793 (E_RNA) where: Base-Base interactions energy: -27.655 where: short stacking energy: -22.646 Base-Backbone interact. energy: -0.726 local terms energy: -55.497906 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -2.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -76.538020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.538020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.538020 (E_RNA) where: Base-Base interactions energy: -22.736 where: short stacking energy: -19.483 Base-Backbone interact. energy: -0.090 local terms energy: -53.711542 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -12.777 flat angles P-C4'-P energy: -4.182 tors. eta vs tors. theta energy: -2.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -217.127960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.127960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.127960 (E_RNA) where: Base-Base interactions energy: -136.405 where: short stacking energy: -70.277 Base-Backbone interact. energy: -0.022 local terms energy: -80.701268 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -200.454336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.454336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.454336 (E_RNA) where: Base-Base interactions energy: -126.951 where: short stacking energy: -68.672 Base-Backbone interact. energy: -0.003 local terms energy: -73.500589 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -5.570 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: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -168.473779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.473779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.473779 (E_RNA) where: Base-Base interactions energy: -102.937 where: short stacking energy: -46.473 Base-Backbone interact. energy: -1.652 local terms energy: -63.884509 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -8.721 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: 4, replica: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -197.135771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.135771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.135771 (E_RNA) where: Base-Base interactions energy: -121.715 where: short stacking energy: -62.164 Base-Backbone interact. energy: -0.045 local terms energy: -75.375249 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -18.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -183.411320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.411320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.411320 (E_RNA) where: Base-Base interactions energy: -113.268 where: short stacking energy: -60.559 Base-Backbone interact. energy: -0.074 local terms energy: -70.069505 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -15.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -144.716493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.716493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.716493 (E_RNA) where: Base-Base interactions energy: -85.266 where: short stacking energy: -40.006 Base-Backbone interact. energy: -0.167 local terms energy: -59.284321 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -12.115 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: -9.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -122.548487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.548487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.548487 (E_RNA) where: Base-Base interactions energy: -63.860 where: short stacking energy: -39.708 Base-Backbone interact. energy: -0.766 local terms energy: -57.922356 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -7.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -86.430064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.430064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.430064 (E_RNA) where: Base-Base interactions energy: -34.193 where: short stacking energy: -27.880 Base-Backbone interact. energy: -0.222 local terms energy: -52.015126 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -11.016 flat angles P-C4'-P energy: -5.463 tors. eta vs tors. theta energy: -4.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -82.982613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.982613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.982613 (E_RNA) where: Base-Base interactions energy: -33.396 where: short stacking energy: -26.130 Base-Backbone interact. energy: -0.260 local terms energy: -49.326072 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -3.719 tors. eta vs tors. theta energy: 1.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -82.473096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.473096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.473096 (E_RNA) where: Base-Base interactions energy: -43.091 where: short stacking energy: -33.205 Base-Backbone interact. energy: -0.088 local terms energy: -39.293306 where: bonds (distance) C4'-P energy: -6.359 bonds (distance) P-C4' energy: -11.310 flat angles C4'-P-C4' energy: -12.552 flat angles P-C4'-P energy: -4.274 tors. eta vs tors. theta energy: -4.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -209.376807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.376807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.376807 (E_RNA) where: Base-Base interactions energy: -127.294 where: short stacking energy: -66.306 Base-Backbone interact. energy: -0.242 local terms energy: -81.840401 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -20.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -190.303245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.303245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.303245 (E_RNA) where: Base-Base interactions energy: -110.727 where: short stacking energy: -59.651 Base-Backbone interact. energy: 1.262 local terms energy: -80.838637 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -19.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -165.256085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.256085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.256085 (E_RNA) where: Base-Base interactions energy: -94.647 where: short stacking energy: -57.895 Base-Backbone interact. energy: 1.178 local terms energy: -71.786680 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -15.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -188.725387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.725387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.725387 (E_RNA) where: Base-Base interactions energy: -111.493 where: short stacking energy: -52.153 Base-Backbone interact. energy: -1.240 local terms energy: -75.992378 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -17.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -196.717183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.717183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.717183 (E_RNA) where: Base-Base interactions energy: -127.777 where: short stacking energy: -66.596 Base-Backbone interact. energy: -0.093 local terms energy: -68.847602 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -13.223 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -19.734 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: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -155.304693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.304693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.304693 (E_RNA) where: Base-Base interactions energy: -97.082 where: short stacking energy: -42.487 Base-Backbone interact. energy: -0.050 local terms energy: -58.172900 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -8.631 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -11.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -100.100955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.100955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.100955 (E_RNA) where: Base-Base interactions energy: -47.522 where: short stacking energy: -47.522 Base-Backbone interact. energy: 0.604 local terms energy: -53.182515 where: bonds (distance) C4'-P energy: -8.306 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -10.621 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -10.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -83.445275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.445275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.445275 (E_RNA) where: Base-Base interactions energy: -31.482 where: short stacking energy: -29.820 Base-Backbone interact. energy: -0.761 local terms energy: -51.201703 where: bonds (distance) C4'-P energy: -11.644 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -7.812 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -4.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -84.616288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.616288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.616288 (E_RNA) where: Base-Base interactions energy: -34.025 where: short stacking energy: -34.025 Base-Backbone interact. energy: -0.313 local terms energy: -50.277976 where: bonds (distance) C4'-P energy: -11.611 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -11.832 flat angles P-C4'-P energy: -6.286 tors. eta vs tors. theta energy: -7.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -72.672703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.672703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.672703 (E_RNA) where: Base-Base interactions energy: -26.936 where: short stacking energy: -21.102 Base-Backbone interact. energy: -0.310 local terms energy: -45.426930 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -12.967 flat angles C4'-P-C4' energy: -13.132 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: 0.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -216.430906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.430906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.430906 (E_RNA) where: Base-Base interactions energy: -132.788 where: short stacking energy: -68.909 Base-Backbone interact. energy: -0.009 local terms energy: -83.634573 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -187.263567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.263567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.263567 (E_RNA) where: Base-Base interactions energy: -120.648 where: short stacking energy: -62.070 Base-Backbone interact. energy: -0.092 local terms energy: -66.523741 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -11.992 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -18.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -196.550019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.550019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.550019 (E_RNA) where: Base-Base interactions energy: -121.248 where: short stacking energy: -64.603 Base-Backbone interact. energy: 0.200 local terms energy: -75.501417 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -21.518 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: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -172.780383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.780383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.780383 (E_RNA) where: Base-Base interactions energy: -97.992 where: short stacking energy: -60.180 Base-Backbone interact. energy: 0.360 local terms energy: -75.148055 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -16.620 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: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -180.550970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.550970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.550970 (E_RNA) where: Base-Base interactions energy: -120.370 where: short stacking energy: -60.989 Base-Backbone interact. energy: 0.041 local terms energy: -60.221932 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -11.962 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -9.628 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: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -174.343040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.343040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.343040 (E_RNA) where: Base-Base interactions energy: -107.430 where: short stacking energy: -60.764 Base-Backbone interact. energy: -0.008 local terms energy: -66.904976 where: bonds (distance) C4'-P energy: -10.924 bonds (distance) P-C4' energy: -13.140 flat angles C4'-P-C4' energy: -13.482 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -18.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -104.962770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.962770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.962770 (E_RNA) where: Base-Base interactions energy: -42.513 where: short stacking energy: -40.078 Base-Backbone interact. energy: -0.310 local terms energy: -62.139636 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -11.568 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -9.908 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: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -90.195833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.195833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.195833 (E_RNA) where: Base-Base interactions energy: -36.448 where: short stacking energy: -36.448 Base-Backbone interact. energy: 1.054 local terms energy: -54.801574 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -5.188 tors. eta vs tors. theta energy: -4.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -84.279274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.279274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.279274 (E_RNA) where: Base-Base interactions energy: -31.363 where: short stacking energy: -25.686 Base-Backbone interact. energy: 0.237 local terms energy: -53.153463 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -2.564 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: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -104.762028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.762028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.762028 (E_RNA) where: Base-Base interactions energy: -53.928 where: short stacking energy: -30.066 Base-Backbone interact. energy: -1.168 local terms energy: -49.665933 where: bonds (distance) C4'-P energy: -9.841 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -11.319 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -3.855 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: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -212.211613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.211613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.211613 (E_RNA) where: Base-Base interactions energy: -131.429 where: short stacking energy: -71.912 Base-Backbone interact. energy: -0.050 local terms energy: -80.733202 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -20.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -205.457836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.457836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.457836 (E_RNA) where: Base-Base interactions energy: -127.166 where: short stacking energy: -61.718 Base-Backbone interact. energy: -0.024 local terms energy: -78.268072 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -19.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -192.414319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.414319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.414319 (E_RNA) where: Base-Base interactions energy: -121.510 where: short stacking energy: -62.322 Base-Backbone interact. energy: -0.107 local terms energy: -70.797010 where: bonds (distance) C4'-P energy: -8.995 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -16.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -156.992516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.992516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.992516 (E_RNA) where: Base-Base interactions energy: -84.366 where: short stacking energy: -49.430 Base-Backbone interact. energy: -1.969 local terms energy: -70.657826 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -12.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -155.334798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.334798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.334798 (E_RNA) where: Base-Base interactions energy: -101.329 where: short stacking energy: -50.663 Base-Backbone interact. energy: -0.147 local terms energy: -53.859638 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -9.557 flat angles C4'-P-C4' energy: -13.583 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -5.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -165.539950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.539950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.539950 (E_RNA) where: Base-Base interactions energy: -98.287 where: short stacking energy: -50.978 Base-Backbone interact. energy: -0.054 local terms energy: -67.198975 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -14.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -105.923405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.923405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.923405 (E_RNA) where: Base-Base interactions energy: -45.573 where: short stacking energy: -28.011 Base-Backbone interact. energy: -0.298 local terms energy: -60.053293 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -11.238 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -7.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -89.898016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.898016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.898016 (E_RNA) where: Base-Base interactions energy: -45.012 where: short stacking energy: -18.233 Base-Backbone interact. energy: -0.334 local terms energy: -44.551886 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -6.114 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -2.009 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: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -74.436637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.436637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.436637 (E_RNA) where: Base-Base interactions energy: -25.041 where: short stacking energy: -24.193 Base-Backbone interact. energy: -0.466 local terms energy: -48.929862 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -10.526 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -4.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -83.922782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.922782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.922782 (E_RNA) where: Base-Base interactions energy: -31.464 where: short stacking energy: -28.802 Base-Backbone interact. energy: -0.335 local terms energy: -52.122884 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -10.191 flat angles P-C4'-P energy: -9.849 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: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -215.618815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.618815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.618815 (E_RNA) where: Base-Base interactions energy: -142.611 where: short stacking energy: -67.814 Base-Backbone interact. energy: -0.052 local terms energy: -72.956209 where: bonds (distance) C4'-P energy: -11.620 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -16.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -207.214947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.214947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.214947 (E_RNA) where: Base-Base interactions energy: -128.694 where: short stacking energy: -65.846 Base-Backbone interact. energy: -0.071 local terms energy: -78.449918 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -20.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -190.634315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.634315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.634315 (E_RNA) where: Base-Base interactions energy: -112.208 where: short stacking energy: -62.557 Base-Backbone interact. energy: -1.096 local terms energy: -77.330208 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -19.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -160.533558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.533558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.533558 (E_RNA) where: Base-Base interactions energy: -100.414 where: short stacking energy: -50.357 Base-Backbone interact. energy: -0.065 local terms energy: -60.054997 where: bonds (distance) C4'-P energy: -10.872 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -10.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -161.290962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.290962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.290962 (E_RNA) where: Base-Base interactions energy: -98.894 where: short stacking energy: -49.959 Base-Backbone interact. energy: 2.298 local terms energy: -64.695367 where: bonds (distance) C4'-P energy: -11.446 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -10.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -142.664776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.664776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.664776 (E_RNA) where: Base-Base interactions energy: -80.807 where: short stacking energy: -36.010 Base-Backbone interact. energy: -0.099 local terms energy: -61.758165 where: bonds (distance) C4'-P energy: -8.857 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -11.292 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -13.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -100.826776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.826776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.826776 (E_RNA) where: Base-Base interactions energy: -40.926 where: short stacking energy: -38.942 Base-Backbone interact. energy: -0.175 local terms energy: -59.725574 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -8.051 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: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -92.077644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.077644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.077644 (E_RNA) where: Base-Base interactions energy: -39.698 where: short stacking energy: -32.838 Base-Backbone interact. energy: -0.474 local terms energy: -51.905115 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -1.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -85.154689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.154689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.154689 (E_RNA) where: Base-Base interactions energy: -36.704 where: short stacking energy: -29.085 Base-Backbone interact. energy: 1.375 local terms energy: -49.825776 where: bonds (distance) C4'-P energy: -3.612 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -12.267 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -8.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -92.312600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.312600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.312600 (E_RNA) where: Base-Base interactions energy: -42.793 where: short stacking energy: -17.568 Base-Backbone interact. energy: -1.042 local terms energy: -48.477974 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -13.282 flat angles P-C4'-P energy: -6.040 tors. eta vs tors. theta energy: -0.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -217.688098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.688098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.688098 (E_RNA) where: Base-Base interactions energy: -141.862 where: short stacking energy: -74.249 Base-Backbone interact. energy: 0.837 local terms energy: -76.662408 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -11.935 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -21.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -196.168013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.168013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.168013 (E_RNA) where: Base-Base interactions energy: -118.011 where: short stacking energy: -68.333 Base-Backbone interact. energy: 0.413 local terms energy: -78.569269 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -19.348 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: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -195.794355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.794355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.794355 (E_RNA) where: Base-Base interactions energy: -126.892 where: short stacking energy: -60.857 Base-Backbone interact. energy: -0.005 local terms energy: -68.897940 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -13.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -171.940163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.940163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.940163 (E_RNA) where: Base-Base interactions energy: -103.327 where: short stacking energy: -51.638 Base-Backbone interact. energy: -0.064 local terms energy: -68.549172 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -13.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -157.834328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.834328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.834328 (E_RNA) where: Base-Base interactions energy: -94.134 where: short stacking energy: -50.970 Base-Backbone interact. energy: -0.921 local terms energy: -62.778907 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -12.105 flat angles C4'-P-C4' energy: -12.376 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -11.617 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: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -136.945363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.945363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.945363 (E_RNA) where: Base-Base interactions energy: -74.405 where: short stacking energy: -41.832 Base-Backbone interact. energy: -0.397 local terms energy: -62.143167 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -11.757 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -9.127 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: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -93.754735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.754735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.754735 (E_RNA) where: Base-Base interactions energy: -41.812 where: short stacking energy: -41.812 Base-Backbone interact. energy: -0.118 local terms energy: -51.824613 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -9.469 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -5.665 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: 149 Temperature: 1.250000 Total energy: -82.398807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.398807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.398807 (E_RNA) where: Base-Base interactions energy: -49.387 where: short stacking energy: -24.897 Base-Backbone interact. energy: -0.360 local terms energy: -32.651827 where: bonds (distance) C4'-P energy: -10.755 bonds (distance) P-C4' energy: -11.225 flat angles C4'-P-C4' energy: -6.794 flat angles P-C4'-P energy: -4.583 tors. eta vs tors. theta energy: 0.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -102.882693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.882693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.882693 (E_RNA) where: Base-Base interactions energy: -48.096 where: short stacking energy: -34.011 Base-Backbone interact. energy: -0.078 local terms energy: -54.708841 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -13.065 flat angles C4'-P-C4' energy: -10.164 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -7.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -67.996448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.996448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.996448 (E_RNA) where: Base-Base interactions energy: -21.069 where: short stacking energy: -21.069 Base-Backbone interact. energy: 0.083 local terms energy: -47.011186 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -6.981 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -0.434 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: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -226.711223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.711223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.711223 (E_RNA) where: Base-Base interactions energy: -147.944 where: short stacking energy: -74.284 Base-Backbone interact. energy: -0.004 local terms energy: -78.763385 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -20.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -195.169653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.169653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.169653 (E_RNA) where: Base-Base interactions energy: -117.520 where: short stacking energy: -64.957 Base-Backbone interact. energy: -0.456 local terms energy: -77.194440 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -11.536 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -20.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -192.941414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.941414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.941414 (E_RNA) where: Base-Base interactions energy: -122.639 where: short stacking energy: -67.149 Base-Backbone interact. energy: -1.242 local terms energy: -69.060119 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -9.967 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -18.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -190.424154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.424154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.424154 (E_RNA) where: Base-Base interactions energy: -117.377 where: short stacking energy: -59.261 Base-Backbone interact. energy: -1.374 local terms energy: -71.673553 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -17.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -156.599743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.599743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.599743 (E_RNA) where: Base-Base interactions energy: -99.090 where: short stacking energy: -52.004 Base-Backbone interact. energy: -0.583 local terms energy: -56.926659 where: bonds (distance) C4'-P energy: -8.368 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -14.468 flat angles P-C4'-P energy: -6.487 tors. eta vs tors. theta energy: -12.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -132.746252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.746252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.746252 (E_RNA) where: Base-Base interactions energy: -74.481 where: short stacking energy: -48.887 Base-Backbone interact. energy: -0.078 local terms energy: -58.186728 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -11.337 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -7.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -100.833670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.833670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.833670 (E_RNA) where: Base-Base interactions energy: -45.837 where: short stacking energy: -31.684 Base-Backbone interact. energy: -0.052 local terms energy: -54.944083 where: bonds (distance) C4'-P energy: -11.660 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -12.071 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -5.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -97.907709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.907709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.907709 (E_RNA) where: Base-Base interactions energy: -42.198 where: short stacking energy: -38.839 Base-Backbone interact. energy: 0.672 local terms energy: -56.382218 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -11.373 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -89.098220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.098220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.098220 (E_RNA) where: Base-Base interactions energy: -42.997 where: short stacking energy: -36.661 Base-Backbone interact. energy: -0.092 local terms energy: -46.008962 where: bonds (distance) C4'-P energy: -11.360 bonds (distance) P-C4' energy: -8.532 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -11.140 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: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -78.519961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.519961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.519961 (E_RNA) where: Base-Base interactions energy: -28.016 where: short stacking energy: -27.376 Base-Backbone interact. energy: 0.927 local terms energy: -51.431304 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -11.166 flat angles P-C4'-P energy: -6.807 tors. eta vs tors. theta energy: -1.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -215.057883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.057883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.057883 (E_RNA) where: Base-Base interactions energy: -142.990 where: short stacking energy: -64.846 Base-Backbone interact. energy: -0.000 local terms energy: -72.067713 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -12.624 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -18.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -192.261583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.261583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.261583 (E_RNA) where: Base-Base interactions energy: -120.181 where: short stacking energy: -58.893 Base-Backbone interact. energy: -0.045 local terms energy: -72.035158 where: bonds (distance) C4'-P energy: -10.670 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -16.076 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: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -193.949028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.949028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.949028 (E_RNA) where: Base-Base interactions energy: -122.817 where: short stacking energy: -59.572 Base-Backbone interact. energy: -1.537 local terms energy: -69.594819 where: bonds (distance) C4'-P energy: -11.573 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -16.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -202.740844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.740844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.740844 (E_RNA) where: Base-Base interactions energy: -129.981 where: short stacking energy: -66.197 Base-Backbone interact. energy: -0.282 local terms energy: -72.477660 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -19.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -160.157946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.157946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.157946 (E_RNA) where: Base-Base interactions energy: -98.621 where: short stacking energy: -57.179 Base-Backbone interact. energy: -0.379 local terms energy: -61.157942 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -12.772 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -11.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -160.174835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.174835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.174835 (E_RNA) where: Base-Base interactions energy: -104.953 where: short stacking energy: -57.574 Base-Backbone interact. energy: -0.229 local terms energy: -54.993252 where: bonds (distance) C4'-P energy: -11.433 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -12.553 flat angles P-C4'-P energy: -5.359 tors. eta vs tors. theta energy: -9.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -116.708746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.708746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.708746 (E_RNA) where: Base-Base interactions energy: -66.502 where: short stacking energy: -42.165 Base-Backbone interact. energy: -0.927 local terms energy: -49.280422 where: bonds (distance) C4'-P energy: -5.503 bonds (distance) P-C4' energy: -12.630 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -7.317 tors. eta vs tors. theta energy: -7.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -98.879257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.879257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.879257 (E_RNA) where: Base-Base interactions energy: -42.936 where: short stacking energy: -42.898 Base-Backbone interact. energy: -0.884 local terms energy: -55.059486 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -10.965 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -5.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -80.029178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.029178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.029178 (E_RNA) where: Base-Base interactions energy: -30.337 where: short stacking energy: -17.716 Base-Backbone interact. energy: -0.132 local terms energy: -49.559832 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -11.682 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: 2.701 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: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -87.005449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.005449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.005449 (E_RNA) where: Base-Base interactions energy: -35.966 where: short stacking energy: -23.430 Base-Backbone interact. energy: 0.035 local terms energy: -51.074159 where: bonds (distance) C4'-P energy: -12.493 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -12.083 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -2.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -227.158204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.158204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.158204 (E_RNA) where: Base-Base interactions energy: -148.369 where: short stacking energy: -65.452 Base-Backbone interact. energy: -0.368 local terms energy: -78.421602 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -17.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -194.742260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.742260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.742260 (E_RNA) where: Base-Base interactions energy: -121.668 where: short stacking energy: -67.880 Base-Backbone interact. energy: -0.070 local terms energy: -73.004331 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -12.734 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -19.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -204.829942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.829942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.829942 (E_RNA) where: Base-Base interactions energy: -129.796 where: short stacking energy: -66.429 Base-Backbone interact. energy: -0.023 local terms energy: -75.010797 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -10.720 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -20.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -193.853271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.853271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.853271 (E_RNA) where: Base-Base interactions energy: -123.424 where: short stacking energy: -71.436 Base-Backbone interact. energy: -0.018 local terms energy: -70.411084 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -12.088 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -19.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -159.403905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.403905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.403905 (E_RNA) where: Base-Base interactions energy: -97.230 where: short stacking energy: -52.921 Base-Backbone interact. energy: -0.862 local terms energy: -61.312145 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -12.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -139.461746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.461746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.461746 (E_RNA) where: Base-Base interactions energy: -76.808 where: short stacking energy: -41.742 Base-Backbone interact. energy: -0.078 local terms energy: -62.575257 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: -8.693 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: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -97.862857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.862857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.862857 (E_RNA) where: Base-Base interactions energy: -40.200 where: short stacking energy: -40.200 Base-Backbone interact. energy: -0.000 local terms energy: -57.662194 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -11.498 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -3.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -92.588064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.588064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.588064 (E_RNA) where: Base-Base interactions energy: -39.151 where: short stacking energy: -17.898 Base-Backbone interact. energy: -0.220 local terms energy: -53.216379 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: -0.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -111.732217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.732217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.732217 (E_RNA) where: Base-Base interactions energy: -62.653 where: short stacking energy: -31.924 Base-Backbone interact. energy: -0.197 local terms energy: -48.881523 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -11.222 flat angles P-C4'-P energy: -0.978 tors. eta vs tors. theta energy: -5.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -80.315759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.315759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.315759 (E_RNA) where: Base-Base interactions energy: -37.212 where: short stacking energy: -32.099 Base-Backbone interact. energy: -0.050 local terms energy: -43.054253 where: bonds (distance) C4'-P energy: -10.327 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -9.840 flat angles P-C4'-P energy: -2.577 tors. eta vs tors. theta energy: -5.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -222.721237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.721237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.721237 (E_RNA) where: Base-Base interactions energy: -141.110 where: short stacking energy: -67.694 Base-Backbone interact. energy: -0.001 local terms energy: -81.610245 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -20.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -208.090428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.090428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.090428 (E_RNA) where: Base-Base interactions energy: -132.715 where: short stacking energy: -62.165 Base-Backbone interact. energy: -0.073 local terms energy: -75.302365 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -15.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -178.661037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.661037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.661037 (E_RNA) where: Base-Base interactions energy: -110.919 where: short stacking energy: -55.016 Base-Backbone interact. energy: -0.181 local terms energy: -67.560836 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -6.855 tors. eta vs tors. theta energy: -16.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -170.817523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.817523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.817523 (E_RNA) where: Base-Base interactions energy: -105.627 where: short stacking energy: -57.290 Base-Backbone interact. energy: -0.016 local terms energy: -65.174548 where: bonds (distance) C4'-P energy: -11.399 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -12.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -184.430920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.430920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.430920 (E_RNA) where: Base-Base interactions energy: -116.480 where: short stacking energy: -62.586 Base-Backbone interact. energy: -0.031 local terms energy: -67.920083 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -11.366 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -17.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -106.077534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.077534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.077534 (E_RNA) where: Base-Base interactions energy: -55.650 where: short stacking energy: -32.561 Base-Backbone interact. energy: -0.083 local terms energy: -50.344071 where: bonds (distance) C4'-P energy: -8.977 bonds (distance) P-C4' energy: -12.906 flat angles C4'-P-C4' energy: -12.203 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -3.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -165.976620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.976620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.976620 (E_RNA) where: Base-Base interactions energy: -96.132 where: short stacking energy: -50.462 Base-Backbone interact. energy: -0.122 local terms energy: -69.722787 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: -15.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -121.966224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.966224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.966224 (E_RNA) where: Base-Base interactions energy: -75.716 where: short stacking energy: -37.519 Base-Backbone interact. energy: -0.355 local terms energy: -45.895316 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -11.623 flat angles C4'-P-C4' energy: -12.985 flat angles P-C4'-P energy: -5.651 tors. eta vs tors. theta energy: -2.345 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: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -97.289666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.289666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.289666 (E_RNA) where: Base-Base interactions energy: -43.712 where: short stacking energy: -25.782 Base-Backbone interact. energy: -0.274 local terms energy: -53.304090 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -0.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -83.759289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.759289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.759289 (E_RNA) where: Base-Base interactions energy: -35.394 where: short stacking energy: -33.413 Base-Backbone interact. energy: -0.151 local terms energy: -48.214319 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -6.178 tors. eta vs tors. theta energy: 1.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -223.521197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.521197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.521197 (E_RNA) where: Base-Base interactions energy: -143.297 where: short stacking energy: -74.647 Base-Backbone interact. energy: -0.000 local terms energy: -80.223840 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -18.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -193.747220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.747220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.747220 (E_RNA) where: Base-Base interactions energy: -126.529 where: short stacking energy: -55.674 Base-Backbone interact. energy: -0.001 local terms energy: -67.217503 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -11.273 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: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -178.755247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.755247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.755247 (E_RNA) where: Base-Base interactions energy: -114.458 where: short stacking energy: -63.700 Base-Backbone interact. energy: -0.105 local terms energy: -64.192880 where: bonds (distance) C4'-P energy: -9.225 bonds (distance) P-C4' energy: -13.040 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -15.124 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: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -156.163890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.163890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.163890 (E_RNA) where: Base-Base interactions energy: -96.167 where: short stacking energy: -51.122 Base-Backbone interact. energy: -0.515 local terms energy: -59.482156 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -12.128 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: -12.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -169.770289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.770289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.770289 (E_RNA) where: Base-Base interactions energy: -101.528 where: short stacking energy: -58.872 Base-Backbone interact. energy: -0.054 local terms energy: -68.188371 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -11.208 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -17.486 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: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -135.543484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.543484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.543484 (E_RNA) where: Base-Base interactions energy: -78.101 where: short stacking energy: -44.878 Base-Backbone interact. energy: -2.624 local terms energy: -54.819401 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -9.830 flat angles C4'-P-C4' energy: -12.822 flat angles P-C4'-P energy: -5.221 tors. eta vs tors. theta energy: -13.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -157.126154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.126154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.126154 (E_RNA) where: Base-Base interactions energy: -102.173 where: short stacking energy: -50.260 Base-Backbone interact. energy: 0.756 local terms energy: -55.708389 where: bonds (distance) C4'-P energy: -12.058 bonds (distance) P-C4' energy: -9.584 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -9.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -83.905677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.905677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.905677 (E_RNA) where: Base-Base interactions energy: -37.906 where: short stacking energy: -15.960 Base-Backbone interact. energy: -0.242 local terms energy: -45.757961 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -1.976 tors. eta vs tors. theta energy: 1.831 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: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -83.367305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.367305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.367305 (E_RNA) where: Base-Base interactions energy: -29.095 where: short stacking energy: -29.095 Base-Backbone interact. energy: 0.227 local terms energy: -54.498932 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -12.238 flat angles C4'-P-C4' energy: -13.028 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -6.527 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: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -84.750280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.750280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.750280 (E_RNA) where: Base-Base interactions energy: -39.401 where: short stacking energy: -36.392 Base-Backbone interact. energy: -0.139 local terms energy: -45.210937 where: bonds (distance) C4'-P energy: -5.865 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -6.438 tors. eta vs tors. theta energy: -0.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -210.529625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.529625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.529625 (E_RNA) where: Base-Base interactions energy: -134.920 where: short stacking energy: -62.727 Base-Backbone interact. energy: -0.001 local terms energy: -75.608686 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -17.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -196.628316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.628316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.628316 (E_RNA) where: Base-Base interactions energy: -123.235 where: short stacking energy: -51.199 Base-Backbone interact. energy: -0.196 local terms energy: -73.197349 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -15.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -176.281319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.281319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.281319 (E_RNA) where: Base-Base interactions energy: -110.146 where: short stacking energy: -65.346 Base-Backbone interact. energy: -0.010 local terms energy: -66.125371 where: bonds (distance) C4'-P energy: -11.750 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -11.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -169.106668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.106668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.106668 (E_RNA) where: Base-Base interactions energy: -103.304 where: short stacking energy: -56.319 Base-Backbone interact. energy: -1.242 local terms energy: -64.561069 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -12.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -162.749723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.749723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.749723 (E_RNA) where: Base-Base interactions energy: -100.278 where: short stacking energy: -52.335 Base-Backbone interact. energy: -0.419 local terms energy: -62.052237 where: bonds (distance) C4'-P energy: -9.590 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -14.342 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: 155 Temperature: 1.150000 Total energy: -154.479775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.479775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.479775 (E_RNA) where: Base-Base interactions energy: -93.538 where: short stacking energy: -39.341 Base-Backbone interact. energy: 0.669 local terms energy: -61.610485 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -10.727 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -10.808 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: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -137.049742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.049742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.049742 (E_RNA) where: Base-Base interactions energy: -78.195 where: short stacking energy: -39.471 Base-Backbone interact. energy: -0.612 local terms energy: -58.243219 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -12.871 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -9.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -93.659535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.659535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.659535 (E_RNA) where: Base-Base interactions energy: -43.250 where: short stacking energy: -43.250 Base-Backbone interact. energy: -0.066 local terms energy: -50.344071 where: bonds (distance) C4'-P energy: -7.328 bonds (distance) P-C4' energy: -13.468 flat angles C4'-P-C4' energy: -13.349 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -6.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -76.337858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.337858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.337858 (E_RNA) where: Base-Base interactions energy: -30.216 where: short stacking energy: -26.578 Base-Backbone interact. energy: 0.699 local terms energy: -46.821115 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -13.594 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -1.611 tors. eta vs tors. theta energy: -3.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -83.175429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.175429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.175429 (E_RNA) where: Base-Base interactions energy: -39.659 where: short stacking energy: -34.783 Base-Backbone interact. energy: -0.027 local terms energy: -43.489037 where: bonds (distance) C4'-P energy: -7.164 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -9.564 flat angles P-C4'-P energy: -6.489 tors. eta vs tors. theta energy: -4.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -206.362465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.362465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.362465 (E_RNA) where: Base-Base interactions energy: -132.774 where: short stacking energy: -60.182 Base-Backbone interact. energy: -0.418 local terms energy: -73.170499 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -16.465 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: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -211.605446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.605446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.605446 (E_RNA) where: Base-Base interactions energy: -140.895 where: short stacking energy: -60.676 Base-Backbone interact. energy: -0.002 local terms energy: -70.709119 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -18.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -177.855203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.855203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.855203 (E_RNA) where: Base-Base interactions energy: -112.984 where: short stacking energy: -58.415 Base-Backbone interact. energy: -0.109 local terms energy: -64.762094 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -12.973 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -14.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -190.176031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.176031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.176031 (E_RNA) where: Base-Base interactions energy: -126.638 where: short stacking energy: -49.540 Base-Backbone interact. energy: -0.491 local terms energy: -63.046856 where: bonds (distance) C4'-P energy: -11.942 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -10.554 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: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -159.264240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.264240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.264240 (E_RNA) where: Base-Base interactions energy: -97.014 where: short stacking energy: -51.469 Base-Backbone interact. energy: -0.456 local terms energy: -61.794452 where: bonds (distance) C4'-P energy: -11.035 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -9.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -163.281479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.281479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.281479 (E_RNA) where: Base-Base interactions energy: -92.372 where: short stacking energy: -53.594 Base-Backbone interact. energy: -0.005 local terms energy: -70.905119 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -17.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -141.165757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.165757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.165757 (E_RNA) where: Base-Base interactions energy: -79.128 where: short stacking energy: -40.897 Base-Backbone interact. energy: 0.006 local terms energy: -62.043658 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -9.889 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -10.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -87.592557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.592557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.592557 (E_RNA) where: Base-Base interactions energy: -28.762 where: short stacking energy: -27.464 Base-Backbone interact. energy: -0.389 local terms energy: -58.441312 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -12.865 flat angles C4'-P-C4' energy: -10.810 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -6.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -79.822498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.822498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.822498 (E_RNA) where: Base-Base interactions energy: -31.614 where: short stacking energy: -26.147 Base-Backbone interact. energy: -0.203 local terms energy: -48.005248 where: bonds (distance) C4'-P energy: -10.774 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -11.486 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -0.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -82.497516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.497516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.497516 (E_RNA) where: Base-Base interactions energy: -27.821 where: short stacking energy: -25.635 Base-Backbone interact. energy: -0.446 local terms energy: -54.230770 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -11.775 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -5.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -207.563448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.563448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.563448 (E_RNA) where: Base-Base interactions energy: -137.580 where: short stacking energy: -53.923 Base-Backbone interact. energy: -0.027 local terms energy: -69.956361 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -7.505 tors. eta vs tors. theta energy: -14.159 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: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -213.855955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.855955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.855955 (E_RNA) where: Base-Base interactions energy: -142.001 where: short stacking energy: -69.574 Base-Backbone interact. energy: -0.000 local terms energy: -71.854936 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -9.723 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -17.754 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: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -176.769828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.769828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.769828 (E_RNA) where: Base-Base interactions energy: -107.679 where: short stacking energy: -54.582 Base-Backbone interact. energy: -0.031 local terms energy: -69.060209 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -12.334 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -12.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -177.856964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.856964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.856964 (E_RNA) where: Base-Base interactions energy: -111.776 where: short stacking energy: -50.815 Base-Backbone interact. energy: 1.456 local terms energy: -67.537440 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -9.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -174.394289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.394289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.394289 (E_RNA) where: Base-Base interactions energy: -108.817 where: short stacking energy: -49.672 Base-Backbone interact. energy: -1.298 local terms energy: -64.279055 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -9.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -141.835680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.835680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.835680 (E_RNA) where: Base-Base interactions energy: -90.131 where: short stacking energy: -43.683 Base-Backbone interact. energy: -0.497 local terms energy: -51.207399 where: bonds (distance) C4'-P energy: -11.863 bonds (distance) P-C4' energy: -10.786 flat angles C4'-P-C4' energy: -10.158 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -8.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -155.516216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.516216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.516216 (E_RNA) where: Base-Base interactions energy: -94.319 where: short stacking energy: -43.463 Base-Backbone interact. energy: -1.068 local terms energy: -60.129165 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -10.220 flat angles C4'-P-C4' energy: -13.025 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -13.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -93.399149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.399149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.399149 (E_RNA) where: Base-Base interactions energy: -36.716 where: short stacking energy: -24.871 Base-Backbone interact. energy: -0.264 local terms energy: -56.418817 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -11.779 flat angles P-C4'-P energy: -6.063 tors. eta vs tors. theta energy: -5.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -83.652045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.652045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.652045 (E_RNA) where: Base-Base interactions energy: -37.974 where: short stacking energy: -37.974 Base-Backbone interact. energy: -0.012 local terms energy: -45.666017 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -11.460 flat angles C4'-P-C4' energy: -9.823 flat angles P-C4'-P energy: -6.554 tors. eta vs tors. theta energy: -3.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -79.913561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.913561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.913561 (E_RNA) where: Base-Base interactions energy: -34.784 where: short stacking energy: -27.305 Base-Backbone interact. energy: -0.741 local terms energy: -44.388002 where: bonds (distance) C4'-P energy: -7.653 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -6.898 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: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -225.546604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.546604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.546604 (E_RNA) where: Base-Base interactions energy: -149.141 where: short stacking energy: -76.259 Base-Backbone interact. energy: -0.000 local terms energy: -76.405047 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -19.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -206.554621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.554621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.554621 (E_RNA) where: Base-Base interactions energy: -142.482 where: short stacking energy: -58.458 Base-Backbone interact. energy: -0.048 local terms energy: -64.024474 where: bonds (distance) C4'-P energy: -11.304 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -11.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -178.090550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.090550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.090550 (E_RNA) where: Base-Base interactions energy: -113.995 where: short stacking energy: -63.799 Base-Backbone interact. energy: -0.498 local terms energy: -63.597435 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -11.993 flat angles C4'-P-C4' energy: -12.571 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -15.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -162.651284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.651284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.651284 (E_RNA) where: Base-Base interactions energy: -108.453 where: short stacking energy: -46.707 Base-Backbone interact. energy: -0.256 local terms energy: -53.942422 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -3.846 tors. eta vs tors. theta energy: -6.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -179.725701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.725701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.725701 (E_RNA) where: Base-Base interactions energy: -108.987 where: short stacking energy: -54.270 Base-Backbone interact. energy: -0.073 local terms energy: -70.665739 where: bonds (distance) C4'-P energy: -9.195 bonds (distance) P-C4' energy: -12.846 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -19.470 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: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -158.909169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.909169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.909169 (E_RNA) where: Base-Base interactions energy: -99.509 where: short stacking energy: -57.671 Base-Backbone interact. energy: -0.122 local terms energy: -59.277853 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -12.061 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -11.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -154.632831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.632831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.632831 (E_RNA) where: Base-Base interactions energy: -99.068 where: short stacking energy: -53.862 Base-Backbone interact. energy: -0.001 local terms energy: -55.563578 where: bonds (distance) C4'-P energy: -7.193 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -9.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -95.155292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.155292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.155292 (E_RNA) where: Base-Base interactions energy: -41.967 where: short stacking energy: -32.812 Base-Backbone interact. energy: -0.642 local terms energy: -52.546221 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -12.216 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -5.632 tors. eta vs tors. theta energy: -5.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -92.760620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.760620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.760620 (E_RNA) where: Base-Base interactions energy: -43.095 where: short stacking energy: -37.153 Base-Backbone interact. energy: -0.110 local terms energy: -49.555839 where: bonds (distance) C4'-P energy: -10.695 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -2.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -80.847865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.847865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.847865 (E_RNA) where: Base-Base interactions energy: -29.024 where: short stacking energy: -25.523 Base-Backbone interact. energy: -0.214 local terms energy: -51.610199 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -11.727 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: 1.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -220.002041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.002041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.002041 (E_RNA) where: Base-Base interactions energy: -139.065 where: short stacking energy: -68.929 Base-Backbone interact. energy: -0.002 local terms energy: -80.935685 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -18.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -182.322670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.322670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.322670 (E_RNA) where: Base-Base interactions energy: -117.197 where: short stacking energy: -66.156 Base-Backbone interact. energy: -0.516 local terms energy: -64.609685 where: bonds (distance) C4'-P energy: -8.789 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -15.264 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: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -202.959603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.959603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.959603 (E_RNA) where: Base-Base interactions energy: -134.716 where: short stacking energy: -55.733 Base-Backbone interact. energy: -0.127 local terms energy: -68.116312 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -13.498 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -11.936 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: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -184.891437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.891437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.891437 (E_RNA) where: Base-Base interactions energy: -118.936 where: short stacking energy: -66.135 Base-Backbone interact. energy: -0.139 local terms energy: -65.816614 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -13.129 flat angles C4'-P-C4' energy: -11.500 flat angles P-C4'-P energy: -6.715 tors. eta vs tors. theta energy: -19.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -174.870699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.870699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.870699 (E_RNA) where: Base-Base interactions energy: -127.405 where: short stacking energy: -36.955 Base-Backbone interact. energy: -0.570 local terms energy: -46.895677 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -13.964 flat angles C4'-P-C4' energy: -8.212 flat angles P-C4'-P energy: -1.370 tors. eta vs tors. theta energy: -8.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -160.796691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.796691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.796691 (E_RNA) where: Base-Base interactions energy: -95.278 where: short stacking energy: -52.144 Base-Backbone interact. energy: -0.729 local terms energy: -64.789299 where: bonds (distance) C4'-P energy: -9.540 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -14.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -153.154322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.154322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.154322 (E_RNA) where: Base-Base interactions energy: -86.277 where: short stacking energy: -46.410 Base-Backbone interact. energy: -0.481 local terms energy: -66.396039 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -12.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -79.154794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.154794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.154794 (E_RNA) where: Base-Base interactions energy: -32.657 where: short stacking energy: -23.611 Base-Backbone interact. energy: -0.193 local terms energy: -46.304646 where: bonds (distance) C4'-P energy: -8.672 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -10.233 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -2.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -79.942754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.942754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.942754 (E_RNA) where: Base-Base interactions energy: -28.683 where: short stacking energy: -24.199 Base-Backbone interact. energy: -0.042 local terms energy: -51.217925 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -9.035 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -1.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -81.258693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.258693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.258693 (E_RNA) where: Base-Base interactions energy: -45.294 where: short stacking energy: -29.589 Base-Backbone interact. energy: -0.666 local terms energy: -35.298424 where: bonds (distance) C4'-P energy: -9.812 bonds (distance) P-C4' energy: -7.060 flat angles C4'-P-C4' energy: -4.788 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -6.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -219.707507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.707507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.707507 (E_RNA) where: Base-Base interactions energy: -144.732 where: short stacking energy: -77.508 Base-Backbone interact. energy: -0.008 local terms energy: -74.967906 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -21.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -183.138252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.138252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.138252 (E_RNA) where: Base-Base interactions energy: -121.526 where: short stacking energy: -60.039 Base-Backbone interact. energy: -0.167 local terms energy: -61.445120 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -11.845 flat angles P-C4'-P energy: -6.249 tors. eta vs tors. theta energy: -11.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -201.749112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.749112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.749112 (E_RNA) where: Base-Base interactions energy: -136.255 where: short stacking energy: -48.914 Base-Backbone interact. energy: -0.120 local terms energy: -65.374478 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -11.541 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -11.931 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: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -190.249124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.249124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.249124 (E_RNA) where: Base-Base interactions energy: -114.513 where: short stacking energy: -62.899 Base-Backbone interact. energy: -0.493 local terms energy: -75.243473 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -12.109 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -20.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -178.831085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.831085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.831085 (E_RNA) where: Base-Base interactions energy: -115.857 where: short stacking energy: -53.480 Base-Backbone interact. energy: -0.619 local terms energy: -62.355289 where: bonds (distance) C4'-P energy: -10.898 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -5.823 tors. eta vs tors. theta energy: -15.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -159.163435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.163435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.163435 (E_RNA) where: Base-Base interactions energy: -114.561 where: short stacking energy: -33.133 Base-Backbone interact. energy: -0.613 local terms energy: -43.989583 where: bonds (distance) C4'-P energy: -10.882 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -8.275 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: -8.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -155.900496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.900496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.900496 (E_RNA) where: Base-Base interactions energy: -94.965 where: short stacking energy: -41.917 Base-Backbone interact. energy: -0.147 local terms energy: -60.788157 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -11.491 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -7.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -95.690082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.690082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.690082 (E_RNA) where: Base-Base interactions energy: -40.464 where: short stacking energy: -34.622 Base-Backbone interact. energy: -0.702 local terms energy: -54.523498 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -11.435 flat angles P-C4'-P energy: -5.301 tors. eta vs tors. theta energy: -6.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -82.249796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.249796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.249796 (E_RNA) where: Base-Base interactions energy: -28.146 where: short stacking energy: -26.972 Base-Backbone interact. energy: -0.076 local terms energy: -54.027607 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -13.380 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -1.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -84.040102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.040102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.040102 (E_RNA) where: Base-Base interactions energy: -21.372 where: short stacking energy: -21.372 Base-Backbone interact. energy: -0.331 local terms energy: -62.337011 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -3.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -221.718012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.718012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.718012 (E_RNA) where: Base-Base interactions energy: -143.725 where: short stacking energy: -74.036 Base-Backbone interact. energy: -0.006 local terms energy: -77.986975 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -19.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -212.428298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.428298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.428298 (E_RNA) where: Base-Base interactions energy: -138.766 where: short stacking energy: -52.162 Base-Backbone interact. energy: -0.113 local terms energy: -73.549631 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -14.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -167.348587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.348587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.348587 (E_RNA) where: Base-Base interactions energy: -105.541 where: short stacking energy: -54.272 Base-Backbone interact. energy: -0.213 local terms energy: -61.594665 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -13.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -178.897487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.897487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.897487 (E_RNA) where: Base-Base interactions energy: -112.113 where: short stacking energy: -61.264 Base-Backbone interact. energy: -0.114 local terms energy: -66.670333 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -13.361 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: -15.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -186.196573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.196573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.196573 (E_RNA) where: Base-Base interactions energy: -110.913 where: short stacking energy: -63.235 Base-Backbone interact. energy: -0.099 local terms energy: -75.184755 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -13.615 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -18.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -182.413918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.413918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.413918 (E_RNA) where: Base-Base interactions energy: -113.528 where: short stacking energy: -64.360 Base-Backbone interact. energy: -0.001 local terms energy: -68.885535 where: bonds (distance) C4'-P energy: -12.393 bonds (distance) P-C4' energy: -11.505 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -17.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -112.613413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.613413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.613413 (E_RNA) where: Base-Base interactions energy: -69.074 where: short stacking energy: -37.733 Base-Backbone interact. energy: 0.790 local terms energy: -44.329284 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -9.358 flat angles C4'-P-C4' energy: -10.806 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -3.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -87.132454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.132454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.132454 (E_RNA) where: Base-Base interactions energy: -29.489 where: short stacking energy: -29.489 Base-Backbone interact. energy: -0.014 local terms energy: -57.629062 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -5.380 tors. eta vs tors. theta energy: -8.087 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: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -78.196365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.196365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.196365 (E_RNA) where: Base-Base interactions energy: -29.170 where: short stacking energy: -21.292 Base-Backbone interact. energy: 4.228 local terms energy: -53.254950 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -0.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -77.679750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.679750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.679750 (E_RNA) where: Base-Base interactions energy: -36.185 where: short stacking energy: -32.614 Base-Backbone interact. energy: -0.095 local terms energy: -41.400269 where: bonds (distance) C4'-P energy: -9.266 bonds (distance) P-C4' energy: -11.138 flat angles C4'-P-C4' energy: -12.043 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -0.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -211.137945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.137945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.137945 (E_RNA) where: Base-Base interactions energy: -134.468 where: short stacking energy: -56.495 Base-Backbone interact. energy: 0.101 local terms energy: -76.770602 where: bonds (distance) C4'-P energy: -12.625 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -16.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -222.352076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.352076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.352076 (E_RNA) where: Base-Base interactions energy: -137.911 where: short stacking energy: -68.017 Base-Backbone interact. energy: -0.299 local terms energy: -84.142249 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -21.386 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: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -192.506418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.506418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.506418 (E_RNA) where: Base-Base interactions energy: -125.832 where: short stacking energy: -63.671 Base-Backbone interact. energy: -0.940 local terms energy: -65.733680 where: bonds (distance) C4'-P energy: -11.409 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -15.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -168.331518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.331518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.331518 (E_RNA) where: Base-Base interactions energy: -105.327 where: short stacking energy: -56.141 Base-Backbone interact. energy: -0.234 local terms energy: -62.771054 where: bonds (distance) C4'-P energy: -9.293 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -12.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -147.416656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.416656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.416656 (E_RNA) where: Base-Base interactions energy: -81.911 where: short stacking energy: -44.791 Base-Backbone interact. energy: -0.108 local terms energy: -65.397626 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -8.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -187.257856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.257856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.257856 (E_RNA) where: Base-Base interactions energy: -120.644 where: short stacking energy: -60.198 Base-Backbone interact. energy: -0.115 local terms energy: -66.498230 where: bonds (distance) C4'-P energy: -12.092 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -13.230 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -15.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -94.649152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.649152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.649152 (E_RNA) where: Base-Base interactions energy: -44.510 where: short stacking energy: -43.425 Base-Backbone interact. energy: 1.070 local terms energy: -51.209435 where: bonds (distance) C4'-P energy: -5.975 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -12.596 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -4.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -91.604728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.604728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.604728 (E_RNA) where: Base-Base interactions energy: -40.308 where: short stacking energy: -40.808 Base-Backbone interact. energy: 0.581 local terms energy: -51.877405 where: bonds (distance) C4'-P energy: -9.839 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -4.429 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: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -91.693332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.693332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.693332 (E_RNA) where: Base-Base interactions energy: -34.936 where: short stacking energy: -34.330 Base-Backbone interact. energy: -0.762 local terms energy: -55.995100 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -13.678 flat angles C4'-P-C4' energy: -12.383 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -9.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -73.893680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.893680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.893680 (E_RNA) where: Base-Base interactions energy: -36.115 where: short stacking energy: -28.325 Base-Backbone interact. energy: 0.321 local terms energy: -38.099446 where: bonds (distance) C4'-P energy: -7.724 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -2.039 tors. eta vs tors. theta energy: -0.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -203.706225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.706225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.706225 (E_RNA) where: Base-Base interactions energy: -140.296 where: short stacking energy: -58.959 Base-Backbone interact. energy: -0.003 local terms energy: -63.407156 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -12.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -193.175330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.175330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.175330 (E_RNA) where: Base-Base interactions energy: -114.025 where: short stacking energy: -64.588 Base-Backbone interact. energy: -1.120 local terms energy: -78.030102 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -17.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -203.940614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.940614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.940614 (E_RNA) where: Base-Base interactions energy: -127.266 where: short stacking energy: -62.026 Base-Backbone interact. energy: -0.160 local terms energy: -76.514782 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -13.368 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -18.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -166.682634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.682634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.682634 (E_RNA) where: Base-Base interactions energy: -89.396 where: short stacking energy: -54.169 Base-Backbone interact. energy: -0.002 local terms energy: -77.284348 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -18.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -146.843001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.843001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.843001 (E_RNA) where: Base-Base interactions energy: -93.904 where: short stacking energy: -55.049 Base-Backbone interact. energy: -0.047 local terms energy: -52.892177 where: bonds (distance) C4'-P energy: -10.096 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -9.519 flat angles P-C4'-P energy: -6.176 tors. eta vs tors. theta energy: -11.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -162.395425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.395425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.395425 (E_RNA) where: Base-Base interactions energy: -102.951 where: short stacking energy: -54.692 Base-Backbone interact. energy: -0.996 local terms energy: -58.448604 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -9.427 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -5.333 tors. eta vs tors. theta energy: -14.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -96.276425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.276425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.276425 (E_RNA) where: Base-Base interactions energy: -38.245 where: short stacking energy: -33.051 Base-Backbone interact. energy: -0.169 local terms energy: -57.862611 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -4.210 tors. eta vs tors. theta energy: -5.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -99.868647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.868647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.868647 (E_RNA) where: Base-Base interactions energy: -48.038 where: short stacking energy: -29.686 Base-Backbone interact. energy: -0.177 local terms energy: -51.653356 where: bonds (distance) C4'-P energy: -10.555 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -0.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -76.784288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.784288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.784288 (E_RNA) where: Base-Base interactions energy: -28.547 where: short stacking energy: -26.745 Base-Backbone interact. energy: -0.009 local terms energy: -48.228163 where: bonds (distance) C4'-P energy: -10.728 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -12.762 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: 1.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -76.791233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.791233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.791233 (E_RNA) where: Base-Base interactions energy: -24.710 where: short stacking energy: -24.710 Base-Backbone interact. energy: -0.005 local terms energy: -52.076074 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: 0.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -207.240839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.240839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.240839 (E_RNA) where: Base-Base interactions energy: -138.353 where: short stacking energy: -62.404 Base-Backbone interact. energy: -0.674 local terms energy: -68.214117 where: bonds (distance) C4'-P energy: -11.537 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -16.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -196.308057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.308057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.308057 (E_RNA) where: Base-Base interactions energy: -118.760 where: short stacking energy: -56.985 Base-Backbone interact. energy: -0.019 local terms energy: -77.529655 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -13.999 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -15.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -170.502191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.502191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.502191 (E_RNA) where: Base-Base interactions energy: -106.962 where: short stacking energy: -53.160 Base-Backbone interact. energy: -0.084 local terms energy: -63.456441 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -10.987 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -13.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -197.936291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.936291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.936291 (E_RNA) where: Base-Base interactions energy: -124.691 where: short stacking energy: -59.947 Base-Backbone interact. energy: -0.589 local terms energy: -72.655540 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -12.320 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -19.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -173.860988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.860988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.860988 (E_RNA) where: Base-Base interactions energy: -108.902 where: short stacking energy: -57.945 Base-Backbone interact. energy: 0.214 local terms energy: -65.172868 where: bonds (distance) C4'-P energy: -5.784 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -17.698 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: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -154.193818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.193818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.193818 (E_RNA) where: Base-Base interactions energy: -91.676 where: short stacking energy: -59.885 Base-Backbone interact. energy: -0.099 local terms energy: -62.419477 where: bonds (distance) C4'-P energy: -9.417 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -11.658 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: 164 Temperature: 1.200000 Total energy: -108.268392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.268392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.268392 (E_RNA) where: Base-Base interactions energy: -45.749 where: short stacking energy: -41.368 Base-Backbone interact. energy: -0.255 local terms energy: -62.264522 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -8.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -87.212389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.212389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.212389 (E_RNA) where: Base-Base interactions energy: -35.257 where: short stacking energy: -33.826 Base-Backbone interact. energy: -0.116 local terms energy: -51.839837 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -10.309 flat angles C4'-P-C4' energy: -10.956 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -7.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -79.608990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.608990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.608990 (E_RNA) where: Base-Base interactions energy: -32.793 where: short stacking energy: -31.295 Base-Backbone interact. energy: -0.015 local terms energy: -46.801086 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -9.371 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -5.479 tors. eta vs tors. theta energy: -2.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -73.405703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.405703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.405703 (E_RNA) where: Base-Base interactions energy: -35.144 where: short stacking energy: -25.596 Base-Backbone interact. energy: 2.025 local terms energy: -40.286171 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -11.949 flat angles C4'-P-C4' energy: -8.486 flat angles P-C4'-P energy: -5.771 tors. eta vs tors. theta energy: 0.157 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: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -202.741101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.741101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.741101 (E_RNA) where: Base-Base interactions energy: -128.833 where: short stacking energy: -60.826 Base-Backbone interact. energy: -1.299 local terms energy: -72.609419 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -18.856 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: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -186.225853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.225853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.225853 (E_RNA) where: Base-Base interactions energy: -117.105 where: short stacking energy: -65.403 Base-Backbone interact. energy: -0.003 local terms energy: -69.117095 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -6.350 tors. eta vs tors. theta energy: -15.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -190.068880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.068880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.068880 (E_RNA) where: Base-Base interactions energy: -124.929 where: short stacking energy: -67.125 Base-Backbone interact. energy: -0.467 local terms energy: -64.672439 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -11.963 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: -18.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -187.114681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.114681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.114681 (E_RNA) where: Base-Base interactions energy: -116.837 where: short stacking energy: -63.265 Base-Backbone interact. energy: -0.009 local terms energy: -70.268778 where: bonds (distance) C4'-P energy: -10.467 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -17.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -167.239358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.239358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.239358 (E_RNA) where: Base-Base interactions energy: -104.671 where: short stacking energy: -61.026 Base-Backbone interact. energy: -0.830 local terms energy: -61.738000 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -9.810 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -7.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -146.004039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.004039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.004039 (E_RNA) where: Base-Base interactions energy: -92.496 where: short stacking energy: -52.059 Base-Backbone interact. energy: -0.369 local terms energy: -53.138060 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -9.848 flat angles C4'-P-C4' energy: -12.504 flat angles P-C4'-P energy: -5.878 tors. eta vs tors. theta energy: -9.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -115.539635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.539635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.539635 (E_RNA) where: Base-Base interactions energy: -64.439 where: short stacking energy: -28.766 Base-Backbone interact. energy: -0.494 local terms energy: -50.606006 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -11.188 flat angles C4'-P-C4' energy: -10.620 flat angles P-C4'-P energy: -7.530 tors. eta vs tors. theta energy: -6.029 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: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -82.907751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.907751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.907751 (E_RNA) where: Base-Base interactions energy: -44.188 where: short stacking energy: -38.442 Base-Backbone interact. energy: 1.709 local terms energy: -40.428901 where: bonds (distance) C4'-P energy: -12.182 bonds (distance) P-C4' energy: -11.018 flat angles C4'-P-C4' energy: -9.943 flat angles P-C4'-P energy: -7.235 tors. eta vs tors. theta energy: -0.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -88.663663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.663663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.663663 (E_RNA) where: Base-Base interactions energy: -39.272 where: short stacking energy: -32.855 Base-Backbone interact. energy: -0.058 local terms energy: -49.333666 where: bonds (distance) C4'-P energy: -8.911 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -12.602 flat angles P-C4'-P energy: -7.687 tors. eta vs tors. theta energy: -4.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -78.920783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.920783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.920783 (E_RNA) where: Base-Base interactions energy: -36.716 where: short stacking energy: -32.392 Base-Backbone interact. energy: -0.515 local terms energy: -41.689539 where: bonds (distance) C4'-P energy: -7.354 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -11.667 flat angles P-C4'-P energy: -3.397 tors. eta vs tors. theta energy: -3.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -183.736524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.736524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.736524 (E_RNA) where: Base-Base interactions energy: -121.301 where: short stacking energy: -59.364 Base-Backbone interact. energy: 2.428 local terms energy: -64.863059 where: bonds (distance) C4'-P energy: -10.451 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -12.352 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -14.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -210.368428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.368428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.368428 (E_RNA) where: Base-Base interactions energy: -135.954 where: short stacking energy: -54.374 Base-Backbone interact. energy: -0.153 local terms energy: -74.260553 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -15.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -201.651693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.651693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.651693 (E_RNA) where: Base-Base interactions energy: -126.032 where: short stacking energy: -63.709 Base-Backbone interact. energy: -0.009 local terms energy: -75.610630 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -19.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -169.137901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.137901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.137901 (E_RNA) where: Base-Base interactions energy: -101.509 where: short stacking energy: -47.139 Base-Backbone interact. energy: -0.007 local terms energy: -67.622540 where: bonds (distance) C4'-P energy: -12.398 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -11.394 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -14.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -176.696108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.696108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.696108 (E_RNA) where: Base-Base interactions energy: -117.907 where: short stacking energy: -50.225 Base-Backbone interact. energy: -0.193 local terms energy: -58.595956 where: bonds (distance) C4'-P energy: -8.683 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -6.919 tors. eta vs tors. theta energy: -13.492 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: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -114.771186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.771186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.771186 (E_RNA) where: Base-Base interactions energy: -65.117 where: short stacking energy: -34.902 Base-Backbone interact. energy: -0.256 local terms energy: -49.398996 where: bonds (distance) C4'-P energy: -11.127 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -6.394 tors. eta vs tors. theta energy: -5.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -106.179862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.179862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.179862 (E_RNA) where: Base-Base interactions energy: -48.591 where: short stacking energy: -48.591 Base-Backbone interact. energy: -0.104 local terms energy: -57.485057 where: bonds (distance) C4'-P energy: -8.489 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -5.465 tors. eta vs tors. theta energy: -11.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -96.387432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.387432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.387432 (E_RNA) where: Base-Base interactions energy: -50.204 where: short stacking energy: -23.392 Base-Backbone interact. energy: -0.513 local terms energy: -45.670761 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -10.771 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: 3.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -84.486967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.486967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.486967 (E_RNA) where: Base-Base interactions energy: -31.557 where: short stacking energy: -30.058 Base-Backbone interact. energy: -0.361 local terms energy: -52.569477 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -9.483 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: -5.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -78.254119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.254119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.254119 (E_RNA) where: Base-Base interactions energy: -33.505 where: short stacking energy: -33.705 Base-Backbone interact. energy: -0.164 local terms energy: -44.585811 where: bonds (distance) C4'-P energy: -9.507 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -8.111 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -6.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -198.637270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.637270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.637270 (E_RNA) where: Base-Base interactions energy: -119.919 where: short stacking energy: -70.268 Base-Backbone interact. energy: 0.985 local terms energy: -79.702530 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -18.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -200.705767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.705767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.705767 (E_RNA) where: Base-Base interactions energy: -133.268 where: short stacking energy: -57.371 Base-Backbone interact. energy: -0.160 local terms energy: -67.277739 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -12.206 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: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -188.577689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.577689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.577689 (E_RNA) where: Base-Base interactions energy: -122.486 where: short stacking energy: -59.553 Base-Backbone interact. energy: -0.671 local terms energy: -65.420428 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -7.329 tors. eta vs tors. theta energy: -12.213 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: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -174.194192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.194192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.194192 (E_RNA) where: Base-Base interactions energy: -108.852 where: short stacking energy: -54.285 Base-Backbone interact. energy: 0.723 local terms energy: -66.065222 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -13.204 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: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -179.624619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.624619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.624619 (E_RNA) where: Base-Base interactions energy: -104.306 where: short stacking energy: -56.844 Base-Backbone interact. energy: -0.006 local terms energy: -75.313573 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -14.039 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -17.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -112.712994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.712994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.712994 (E_RNA) where: Base-Base interactions energy: -57.638 where: short stacking energy: -53.255 Base-Backbone interact. energy: 0.847 local terms energy: -55.922589 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -12.333 flat angles C4'-P-C4' energy: -8.869 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -9.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -97.093943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.093943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.093943 (E_RNA) where: Base-Base interactions energy: -44.984 where: short stacking energy: -28.543 Base-Backbone interact. energy: -0.018 local terms energy: -52.092709 where: bonds (distance) C4'-P energy: -11.631 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -6.877 tors. eta vs tors. theta energy: -4.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -105.871437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.871437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.871437 (E_RNA) where: Base-Base interactions energy: -56.177 where: short stacking energy: -33.258 Base-Backbone interact. energy: -0.219 local terms energy: -49.475088 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -10.834 flat angles C4'-P-C4' energy: -13.098 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -2.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -85.157123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.157123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.157123 (E_RNA) where: Base-Base interactions energy: -36.547 where: short stacking energy: -32.988 Base-Backbone interact. energy: 0.307 local terms energy: -48.917489 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -6.996 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -3.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -75.678128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.678128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.678128 (E_RNA) where: Base-Base interactions energy: -28.579 where: short stacking energy: -25.216 Base-Backbone interact. energy: -0.525 local terms energy: -46.574011 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -11.721 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: 0.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -186.206052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.206052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.206052 (E_RNA) where: Base-Base interactions energy: -120.211 where: short stacking energy: -69.589 Base-Backbone interact. energy: -0.001 local terms energy: -65.993329 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -14.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -179.630890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.630890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.630890 (E_RNA) where: Base-Base interactions energy: -108.259 where: short stacking energy: -49.446 Base-Backbone interact. energy: -0.368 local terms energy: -71.003248 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -10.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -201.548863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.548863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.548863 (E_RNA) where: Base-Base interactions energy: -132.651 where: short stacking energy: -57.783 Base-Backbone interact. energy: -0.117 local terms energy: -68.780747 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -19.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -175.304833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.304833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.304833 (E_RNA) where: Base-Base interactions energy: -111.706 where: short stacking energy: -64.020 Base-Backbone interact. energy: -0.029 local terms energy: -63.569729 where: bonds (distance) C4'-P energy: -7.549 bonds (distance) P-C4' energy: -12.840 flat angles C4'-P-C4' energy: -12.535 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -19.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -167.713659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.713659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.713659 (E_RNA) where: Base-Base interactions energy: -95.532 where: short stacking energy: -58.080 Base-Backbone interact. energy: 0.713 local terms energy: -72.895399 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -9.555 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -19.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -101.845327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.845327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.845327 (E_RNA) where: Base-Base interactions energy: -46.876 where: short stacking energy: -38.437 Base-Backbone interact. energy: -0.039 local terms energy: -54.930304 where: bonds (distance) C4'-P energy: -9.712 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -12.128 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -8.292 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: 168 Temperature: 1.200000 Total energy: -131.923807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.923807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.923807 (E_RNA) where: Base-Base interactions energy: -71.647 where: short stacking energy: -37.332 Base-Backbone interact. energy: -0.338 local terms energy: -59.938334 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -8.009 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -6.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -116.240066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.240066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.240066 (E_RNA) where: Base-Base interactions energy: -47.542 where: short stacking energy: -42.772 Base-Backbone interact. energy: -0.512 local terms energy: -68.185362 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -15.122 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: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -85.712612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.712612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.712612 (E_RNA) where: Base-Base interactions energy: -41.037 where: short stacking energy: -26.722 Base-Backbone interact. energy: -0.160 local terms energy: -44.515214 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -13.769 flat angles C4'-P-C4' energy: -9.044 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: 1.590 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: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -72.880715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.880715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.880715 (E_RNA) where: Base-Base interactions energy: -27.510 where: short stacking energy: -19.688 Base-Backbone interact. energy: -1.438 local terms energy: -43.932841 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -13.394 flat angles P-C4'-P energy: -1.245 tors. eta vs tors. theta energy: 0.733 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: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -186.013842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.013842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.013842 (E_RNA) where: Base-Base interactions energy: -113.553 where: short stacking energy: -60.159 Base-Backbone interact. energy: -0.010 local terms energy: -72.450612 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -15.866 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: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -199.969590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.969590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.969590 (E_RNA) where: Base-Base interactions energy: -126.330 where: short stacking energy: -56.719 Base-Backbone interact. energy: -1.120 local terms energy: -72.519528 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -14.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -186.523670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.523670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.523670 (E_RNA) where: Base-Base interactions energy: -113.634 where: short stacking energy: -66.174 Base-Backbone interact. energy: -0.069 local terms energy: -72.819998 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -19.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -193.890593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.890593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.890593 (E_RNA) where: Base-Base interactions energy: -117.244 where: short stacking energy: -64.148 Base-Backbone interact. energy: -0.049 local terms energy: -76.597243 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -21.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -169.389115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.389115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.389115 (E_RNA) where: Base-Base interactions energy: -101.139 where: short stacking energy: -52.673 Base-Backbone interact. energy: 0.543 local terms energy: -68.793359 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -15.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -159.497904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.497904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.497904 (E_RNA) where: Base-Base interactions energy: -98.744 where: short stacking energy: -53.470 Base-Backbone interact. energy: 0.353 local terms energy: -61.106624 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -11.165 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -6.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -102.574316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.574316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.574316 (E_RNA) where: Base-Base interactions energy: -46.047 where: short stacking energy: -46.561 Base-Backbone interact. energy: -0.531 local terms energy: -55.996435 where: bonds (distance) C4'-P energy: -10.504 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -10.889 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -8.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -83.932621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.932621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.932621 (E_RNA) where: Base-Base interactions energy: -42.664 where: short stacking energy: -12.594 Base-Backbone interact. energy: -0.035 local terms energy: -41.232830 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -9.274 flat angles P-C4'-P energy: -4.390 tors. eta vs tors. theta energy: -0.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -87.736824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.736824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.736824 (E_RNA) where: Base-Base interactions energy: -38.470 where: short stacking energy: -25.025 Base-Backbone interact. energy: -1.175 local terms energy: -48.092286 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -13.851 flat angles P-C4'-P energy: -2.889 tors. eta vs tors. theta energy: -2.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -88.880595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.880595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.880595 (E_RNA) where: Base-Base interactions energy: -34.832 where: short stacking energy: -33.068 Base-Backbone interact. energy: 0.404 local terms energy: -54.452307 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -11.969 flat angles C4'-P-C4' energy: -9.746 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -9.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -218.947322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.947322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.947322 (E_RNA) where: Base-Base interactions energy: -137.710 where: short stacking energy: -56.298 Base-Backbone interact. energy: -0.323 local terms energy: -80.913704 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -16.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -195.757948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.757948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.757948 (E_RNA) where: Base-Base interactions energy: -123.267 where: short stacking energy: -60.778 Base-Backbone interact. energy: -0.003 local terms energy: -72.488392 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -14.174 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -15.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -203.866897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.866897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.866897 (E_RNA) where: Base-Base interactions energy: -131.797 where: short stacking energy: -68.496 Base-Backbone interact. energy: -0.160 local terms energy: -71.909972 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -13.397 flat angles C4'-P-C4' energy: -11.219 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -21.463 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: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -191.546365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.546365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.546365 (E_RNA) where: Base-Base interactions energy: -115.178 where: short stacking energy: -62.494 Base-Backbone interact. energy: -0.002 local terms energy: -76.366599 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -19.029 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: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -180.008147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.008147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.008147 (E_RNA) where: Base-Base interactions energy: -104.393 where: short stacking energy: -62.274 Base-Backbone interact. energy: -0.002 local terms energy: -75.612658 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -19.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -158.033390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.033390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.033390 (E_RNA) where: Base-Base interactions energy: -93.261 where: short stacking energy: -48.441 Base-Backbone interact. energy: 0.964 local terms energy: -65.736355 where: bonds (distance) C4'-P energy: -11.121 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -13.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -101.560753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.560753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.560753 (E_RNA) where: Base-Base interactions energy: -42.926 where: short stacking energy: -22.121 Base-Backbone interact. energy: -0.056 local terms energy: -58.578243 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -7.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -75.151546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.151546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.151546 (E_RNA) where: Base-Base interactions energy: -30.952 where: short stacking energy: -23.440 Base-Backbone interact. energy: 0.997 local terms energy: -45.196150 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -12.388 flat angles C4'-P-C4' energy: -11.148 flat angles P-C4'-P energy: -2.847 tors. eta vs tors. theta energy: -4.657 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: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -70.955370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.955370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.955370 (E_RNA) where: Base-Base interactions energy: -30.463 where: short stacking energy: -6.143 Base-Backbone interact. energy: -0.179 local terms energy: -40.313204 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: 7.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -74.789249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.789249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.789249 (E_RNA) where: Base-Base interactions energy: -34.915 where: short stacking energy: -22.598 Base-Backbone interact. energy: -0.219 local terms energy: -39.655956 where: bonds (distance) C4'-P energy: -8.765 bonds (distance) P-C4' energy: -11.472 flat angles C4'-P-C4' energy: -8.459 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: -3.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -224.036923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.036923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.036923 (E_RNA) where: Base-Base interactions energy: -147.703 where: short stacking energy: -66.416 Base-Backbone interact. energy: -0.490 local terms energy: -75.844300 where: bonds (distance) C4'-P energy: -11.664 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -18.640 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: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -194.708708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.708708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.708708 (E_RNA) where: Base-Base interactions energy: -125.594 where: short stacking energy: -57.108 Base-Backbone interact. energy: -0.094 local terms energy: -69.021268 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -3.664 tors. eta vs tors. theta energy: -17.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -181.607096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.607096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.607096 (E_RNA) where: Base-Base interactions energy: -107.587 where: short stacking energy: -62.462 Base-Backbone interact. energy: -0.020 local terms energy: -74.000449 where: bonds (distance) C4'-P energy: -12.131 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -14.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -189.314414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.314414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.314414 (E_RNA) where: Base-Base interactions energy: -116.801 where: short stacking energy: -48.891 Base-Backbone interact. energy: -0.552 local terms energy: -71.960658 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -15.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -149.410793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.410793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.410793 (E_RNA) where: Base-Base interactions energy: -86.665 where: short stacking energy: -44.798 Base-Backbone interact. energy: -0.026 local terms energy: -62.720638 where: bonds (distance) C4'-P energy: -9.825 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -13.458 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -10.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -116.759023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.759023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.759023 (E_RNA) where: Base-Base interactions energy: -56.379 where: short stacking energy: -37.224 Base-Backbone interact. energy: -0.822 local terms energy: -59.557924 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -9.689 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: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -166.038062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.038062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.038062 (E_RNA) where: Base-Base interactions energy: -95.129 where: short stacking energy: -57.560 Base-Backbone interact. energy: -0.176 local terms energy: -70.733029 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -14.278 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: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -74.115523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.115523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.115523 (E_RNA) where: Base-Base interactions energy: -26.345 where: short stacking energy: -20.491 Base-Backbone interact. energy: 0.021 local terms energy: -47.791827 where: bonds (distance) C4'-P energy: -9.891 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -12.813 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -0.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -77.307924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.307924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.307924 (E_RNA) where: Base-Base interactions energy: -35.553 where: short stacking energy: -31.829 Base-Backbone interact. energy: -0.022 local terms energy: -41.732329 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -7.963 flat angles C4'-P-C4' energy: -9.148 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: -2.137 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: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -74.029629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.029629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.029629 (E_RNA) where: Base-Base interactions energy: -28.127 where: short stacking energy: -28.127 Base-Backbone interact. energy: -0.265 local terms energy: -45.638239 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -9.966 flat angles P-C4'-P energy: -5.769 tors. eta vs tors. theta energy: -3.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -212.774287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.774287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.774287 (E_RNA) where: Base-Base interactions energy: -140.215 where: short stacking energy: -67.599 Base-Backbone interact. energy: -0.035 local terms energy: -72.524395 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -19.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -205.405339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.405339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.405339 (E_RNA) where: Base-Base interactions energy: -132.679 where: short stacking energy: -60.261 Base-Backbone interact. energy: -0.649 local terms energy: -72.076864 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -12.491 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -18.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -182.337634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.337634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.337634 (E_RNA) where: Base-Base interactions energy: -113.534 where: short stacking energy: -53.863 Base-Backbone interact. energy: -0.111 local terms energy: -68.692105 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -10.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -174.938140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.938140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.938140 (E_RNA) where: Base-Base interactions energy: -99.980 where: short stacking energy: -56.422 Base-Backbone interact. energy: -0.685 local terms energy: -74.272832 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -17.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -158.751669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.751669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.751669 (E_RNA) where: Base-Base interactions energy: -93.755 where: short stacking energy: -45.991 Base-Backbone interact. energy: -0.509 local terms energy: -64.487497 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -7.537 tors. eta vs tors. theta energy: -14.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -133.911291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.911291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.911291 (E_RNA) where: Base-Base interactions energy: -72.773 where: short stacking energy: -44.737 Base-Backbone interact. energy: -0.009 local terms energy: -61.129512 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -12.271 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -8.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -146.140899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.140899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.140899 (E_RNA) where: Base-Base interactions energy: -83.953 where: short stacking energy: -54.226 Base-Backbone interact. energy: -0.001 local terms energy: -62.186888 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -11.616 flat angles C4'-P-C4' energy: -11.950 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -15.241 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: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -80.575592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.575592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.575592 (E_RNA) where: Base-Base interactions energy: -29.951 where: short stacking energy: -28.051 Base-Backbone interact. energy: 0.426 local terms energy: -51.050351 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -1.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -83.666728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.666728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.666728 (E_RNA) where: Base-Base interactions energy: -36.865 where: short stacking energy: -28.984 Base-Backbone interact. energy: -0.149 local terms energy: -46.653394 where: bonds (distance) C4'-P energy: -11.710 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -10.063 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -0.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -81.485763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.485763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.485763 (E_RNA) where: Base-Base interactions energy: -30.260 where: short stacking energy: -29.453 Base-Backbone interact. energy: -0.109 local terms energy: -51.116476 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -8.922 flat angles P-C4'-P energy: -5.573 tors. eta vs tors. theta energy: -4.404 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: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -217.847244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.847244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.847244 (E_RNA) where: Base-Base interactions energy: -139.501 where: short stacking energy: -71.664 Base-Backbone interact. energy: -0.417 local terms energy: -77.928973 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -18.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -208.939357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.939357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.939357 (E_RNA) where: Base-Base interactions energy: -140.207 where: short stacking energy: -62.910 Base-Backbone interact. energy: -0.106 local terms energy: -68.627055 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -12.930 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -18.484 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: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -183.880653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.880653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.880653 (E_RNA) where: Base-Base interactions energy: -112.233 where: short stacking energy: -61.748 Base-Backbone interact. energy: -0.476 local terms energy: -71.172256 where: bonds (distance) C4'-P energy: -11.702 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -19.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -171.951121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.951121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.951121 (E_RNA) where: Base-Base interactions energy: -102.370 where: short stacking energy: -53.858 Base-Backbone interact. energy: -0.285 local terms energy: -69.295890 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -10.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -163.829911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.829911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.829911 (E_RNA) where: Base-Base interactions energy: -98.174 where: short stacking energy: -49.205 Base-Backbone interact. energy: -0.387 local terms energy: -65.268916 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -4.044 tors. eta vs tors. theta energy: -16.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -146.112363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.112363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.112363 (E_RNA) where: Base-Base interactions energy: -87.624 where: short stacking energy: -37.986 Base-Backbone interact. energy: -1.561 local terms energy: -56.927387 where: bonds (distance) C4'-P energy: -9.987 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -5.474 tors. eta vs tors. theta energy: -12.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -127.650063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.650063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.650063 (E_RNA) where: Base-Base interactions energy: -72.940 where: short stacking energy: -47.014 Base-Backbone interact. energy: -0.017 local terms energy: -54.693047 where: bonds (distance) C4'-P energy: -10.518 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -5.572 tors. eta vs tors. theta energy: -8.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -91.835640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.835640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.835640 (E_RNA) where: Base-Base interactions energy: -41.845 where: short stacking energy: -26.307 Base-Backbone interact. energy: -0.143 local terms energy: -49.847608 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -8.959 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -1.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -85.835915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.835915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.835915 (E_RNA) where: Base-Base interactions energy: -38.732 where: short stacking energy: -23.669 Base-Backbone interact. energy: 1.507 local terms energy: -48.610640 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -9.830 flat angles C4'-P-C4' energy: -12.425 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: 0.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -77.672786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.672786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.672786 (E_RNA) where: Base-Base interactions energy: -25.164 where: short stacking energy: -24.134 Base-Backbone interact. energy: -0.791 local terms energy: -51.717501 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -11.475 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -2.106 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: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -217.453042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.453042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.453042 (E_RNA) where: Base-Base interactions energy: -139.033 where: short stacking energy: -74.420 Base-Backbone interact. energy: -1.166 local terms energy: -77.253216 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -21.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -206.024743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.024743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.024743 (E_RNA) where: Base-Base interactions energy: -126.669 where: short stacking energy: -57.728 Base-Backbone interact. energy: -0.011 local terms energy: -79.344095 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -16.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -192.045651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.045651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.045651 (E_RNA) where: Base-Base interactions energy: -122.263 where: short stacking energy: -65.931 Base-Backbone interact. energy: -1.081 local terms energy: -68.701417 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -15.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -172.493382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.493382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.493382 (E_RNA) where: Base-Base interactions energy: -100.059 where: short stacking energy: -61.918 Base-Backbone interact. energy: -0.014 local terms energy: -72.420601 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -10.660 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: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -173.914198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.914198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.914198 (E_RNA) where: Base-Base interactions energy: -108.707 where: short stacking energy: -55.677 Base-Backbone interact. energy: 0.055 local terms energy: -65.262164 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -11.453 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -13.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -165.144095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.144095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.144095 (E_RNA) where: Base-Base interactions energy: -111.151 where: short stacking energy: -46.590 Base-Backbone interact. energy: -0.302 local terms energy: -53.691619 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -7.456 flat angles C4'-P-C4' energy: -9.240 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -12.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -100.380026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.380026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.380026 (E_RNA) where: Base-Base interactions energy: -44.368 where: short stacking energy: -34.421 Base-Backbone interact. energy: -0.206 local terms energy: -55.805272 where: bonds (distance) C4'-P energy: -10.323 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -4.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -116.323725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.323725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.323725 (E_RNA) where: Base-Base interactions energy: -67.257 where: short stacking energy: -32.999 Base-Backbone interact. energy: -0.309 local terms energy: -48.757149 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -11.540 flat angles C4'-P-C4' energy: -11.916 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -6.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -76.509232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.509232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.509232 (E_RNA) where: Base-Base interactions energy: -31.994 where: short stacking energy: -31.768 Base-Backbone interact. energy: 3.440 local terms energy: -47.954802 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -13.620 flat angles P-C4'-P energy: -4.255 tors. eta vs tors. theta energy: -0.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -94.192276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.192276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.192276 (E_RNA) where: Base-Base interactions energy: -43.773 where: short stacking energy: -21.442 Base-Backbone interact. energy: -0.206 local terms energy: -50.213458 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -11.245 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: 2.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -215.583563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.583563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.583563 (E_RNA) where: Base-Base interactions energy: -135.705 where: short stacking energy: -70.937 Base-Backbone interact. energy: -0.453 local terms energy: -79.426195 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -19.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -198.929594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.929594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.929594 (E_RNA) where: Base-Base interactions energy: -119.803 where: short stacking energy: -57.119 Base-Backbone interact. energy: -0.052 local terms energy: -79.074052 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -17.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -186.242883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.242883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.242883 (E_RNA) where: Base-Base interactions energy: -116.499 where: short stacking energy: -70.757 Base-Backbone interact. energy: -2.369 local terms energy: -67.374303 where: bonds (distance) C4'-P energy: -11.205 bonds (distance) P-C4' energy: -10.739 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -19.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -159.437880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.437880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.437880 (E_RNA) where: Base-Base interactions energy: -92.303 where: short stacking energy: -49.565 Base-Backbone interact. energy: -0.127 local terms energy: -67.008118 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -12.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -161.783807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.783807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.783807 (E_RNA) where: Base-Base interactions energy: -101.406 where: short stacking energy: -53.858 Base-Backbone interact. energy: -0.201 local terms energy: -60.176426 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -7.131 tors. eta vs tors. theta energy: -11.024 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: 175 Temperature: 1.150000 Total energy: -158.472841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.472841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.472841 (E_RNA) where: Base-Base interactions energy: -88.982 where: short stacking energy: -44.170 Base-Backbone interact. energy: -0.270 local terms energy: -69.221496 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: -11.372 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: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -99.830756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.830756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.830756 (E_RNA) where: Base-Base interactions energy: -56.628 where: short stacking energy: -28.635 Base-Backbone interact. energy: -0.492 local terms energy: -42.710304 where: bonds (distance) C4'-P energy: -8.498 bonds (distance) P-C4' energy: -8.561 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -7.370 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: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -112.050266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.050266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.050266 (E_RNA) where: Base-Base interactions energy: -54.260 where: short stacking energy: -31.105 Base-Backbone interact. energy: -1.126 local terms energy: -56.665004 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -11.406 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -5.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -89.244831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.244831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.244831 (E_RNA) where: Base-Base interactions energy: -38.939 where: short stacking energy: -35.681 Base-Backbone interact. energy: -0.146 local terms energy: -50.160549 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -8.811 flat angles C4'-P-C4' energy: -12.164 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -5.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -89.597652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.597652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.597652 (E_RNA) where: Base-Base interactions energy: -38.504 where: short stacking energy: -28.304 Base-Backbone interact. energy: 0.545 local terms energy: -51.638861 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -11.049 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -4.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -207.261460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.261460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.261460 (E_RNA) where: Base-Base interactions energy: -133.289 where: short stacking energy: -57.273 Base-Backbone interact. energy: -0.089 local terms energy: -73.883301 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -16.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -206.567236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.567236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.567236 (E_RNA) where: Base-Base interactions energy: -137.019 where: short stacking energy: -68.613 Base-Backbone interact. energy: -0.223 local terms energy: -69.325709 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -5.364 tors. eta vs tors. theta energy: -19.748 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: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -188.857135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.857135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.857135 (E_RNA) where: Base-Base interactions energy: -121.928 where: short stacking energy: -59.555 Base-Backbone interact. energy: -0.009 local terms energy: -66.920594 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -12.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -163.820317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.820317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.820317 (E_RNA) where: Base-Base interactions energy: -95.075 where: short stacking energy: -47.880 Base-Backbone interact. energy: -0.157 local terms energy: -68.587766 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -13.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -169.635829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.635829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.635829 (E_RNA) where: Base-Base interactions energy: -99.538 where: short stacking energy: -52.860 Base-Backbone interact. energy: -0.038 local terms energy: -70.059391 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -15.091 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: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -146.287852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.287852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.287852 (E_RNA) where: Base-Base interactions energy: -81.709 where: short stacking energy: -53.899 Base-Backbone interact. energy: -0.491 local terms energy: -64.088125 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -12.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -91.095819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.095819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.095819 (E_RNA) where: Base-Base interactions energy: -36.782 where: short stacking energy: -36.782 Base-Backbone interact. energy: -0.088 local terms energy: -54.226595 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -10.232 flat angles P-C4'-P energy: -3.785 tors. eta vs tors. theta energy: -6.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -90.900318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.900318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.900318 (E_RNA) where: Base-Base interactions energy: -48.329 where: short stacking energy: -19.820 Base-Backbone interact. energy: -0.449 local terms energy: -42.121510 where: bonds (distance) C4'-P energy: -9.222 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -11.871 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: 5.622 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: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -86.445025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.445025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.445025 (E_RNA) where: Base-Base interactions energy: -35.022 where: short stacking energy: -29.600 Base-Backbone interact. energy: -0.098 local terms energy: -51.324858 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: 1.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -81.175258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.175258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.175258 (E_RNA) where: Base-Base interactions energy: -23.521 where: short stacking energy: -23.521 Base-Backbone interact. energy: -0.079 local terms energy: -57.575137 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -13.569 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -6.883 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: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -205.906632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.906632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.906632 (E_RNA) where: Base-Base interactions energy: -127.744 where: short stacking energy: -60.090 Base-Backbone interact. energy: -0.020 local terms energy: -78.141795 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -15.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -204.760755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.760755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.760755 (E_RNA) where: Base-Base interactions energy: -139.416 where: short stacking energy: -64.103 Base-Backbone interact. energy: -0.016 local terms energy: -65.329159 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -13.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -189.042793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.042793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.042793 (E_RNA) where: Base-Base interactions energy: -122.275 where: short stacking energy: -56.454 Base-Backbone interact. energy: -0.423 local terms energy: -66.344967 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -12.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -158.115663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.115663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.115663 (E_RNA) where: Base-Base interactions energy: -87.052 where: short stacking energy: -49.107 Base-Backbone interact. energy: -1.186 local terms energy: -69.877987 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -12.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -164.067632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.067632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.067632 (E_RNA) where: Base-Base interactions energy: -100.704 where: short stacking energy: -57.069 Base-Backbone interact. energy: -0.165 local terms energy: -63.199095 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -12.555 flat angles P-C4'-P energy: -6.421 tors. eta vs tors. theta energy: -15.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -147.372730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.372730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.372730 (E_RNA) where: Base-Base interactions energy: -81.581 where: short stacking energy: -47.942 Base-Backbone interact. energy: -0.867 local terms energy: -64.925145 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -9.185 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: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -87.231744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.231744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.231744 (E_RNA) where: Base-Base interactions energy: -35.613 where: short stacking energy: -34.570 Base-Backbone interact. energy: 0.152 local terms energy: -51.770150 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -10.144 flat angles C4'-P-C4' energy: -10.105 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -5.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -98.926247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.926247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.926247 (E_RNA) where: Base-Base interactions energy: -47.206 where: short stacking energy: -37.797 Base-Backbone interact. energy: -0.039 local terms energy: -51.681111 where: bonds (distance) C4'-P energy: -7.724 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -11.999 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -7.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -77.994579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.994579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.994579 (E_RNA) where: Base-Base interactions energy: -32.399 where: short stacking energy: -22.551 Base-Backbone interact. energy: -0.180 local terms energy: -45.416408 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -13.569 flat angles C4'-P-C4' energy: -13.127 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: 2.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -80.674780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.674780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.674780 (E_RNA) where: Base-Base interactions energy: -36.885 where: short stacking energy: -36.885 Base-Backbone interact. energy: -0.301 local terms energy: -43.489550 where: bonds (distance) C4'-P energy: -8.555 bonds (distance) P-C4' energy: -6.069 flat angles C4'-P-C4' energy: -9.143 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -11.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -208.087808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.087808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.087808 (E_RNA) where: Base-Base interactions energy: -136.362 where: short stacking energy: -56.768 Base-Backbone interact. energy: -0.069 local terms energy: -71.656317 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -12.851 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: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -211.196057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.196057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.196057 (E_RNA) where: Base-Base interactions energy: -133.814 where: short stacking energy: -68.945 Base-Backbone interact. energy: -0.644 local terms energy: -76.738435 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -20.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -179.207669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.207669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.207669 (E_RNA) where: Base-Base interactions energy: -110.880 where: short stacking energy: -60.842 Base-Backbone interact. energy: -0.113 local terms energy: -68.214255 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -9.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -172.940763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.940763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.940763 (E_RNA) where: Base-Base interactions energy: -104.341 where: short stacking energy: -56.447 Base-Backbone interact. energy: -0.038 local terms energy: -68.561747 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -13.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -176.655033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.655033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.655033 (E_RNA) where: Base-Base interactions energy: -105.027 where: short stacking energy: -59.901 Base-Backbone interact. energy: -0.011 local terms energy: -71.616337 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -14.387 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: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -104.397709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.397709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.397709 (E_RNA) where: Base-Base interactions energy: -51.082 where: short stacking energy: -20.308 Base-Backbone interact. energy: -0.244 local terms energy: -53.072408 where: bonds (distance) C4'-P energy: -10.563 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -3.515 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: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -105.725792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.725792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.725792 (E_RNA) where: Base-Base interactions energy: -44.591 where: short stacking energy: -44.420 Base-Backbone interact. energy: -0.101 local terms energy: -61.034724 where: bonds (distance) C4'-P energy: -9.015 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -13.277 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -13.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -86.239271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.239271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.239271 (E_RNA) where: Base-Base interactions energy: -27.878 where: short stacking energy: -27.878 Base-Backbone interact. energy: -0.244 local terms energy: -58.117138 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -4.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -83.302247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.302247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.302247 (E_RNA) where: Base-Base interactions energy: -25.263 where: short stacking energy: -25.263 Base-Backbone interact. energy: -0.054 local terms energy: -57.985182 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -11.614 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -7.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -79.394805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.394805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.394805 (E_RNA) where: Base-Base interactions energy: -19.908 where: short stacking energy: -18.423 Base-Backbone interact. energy: -0.111 local terms energy: -59.376361 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -5.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -197.256653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.256653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.256653 (E_RNA) where: Base-Base interactions energy: -121.815 where: short stacking energy: -60.230 Base-Backbone interact. energy: -0.001 local terms energy: -75.441281 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -16.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -208.023600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.023600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.023600 (E_RNA) where: Base-Base interactions energy: -135.438 where: short stacking energy: -66.009 Base-Backbone interact. energy: -0.248 local terms energy: -72.337285 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -10.189 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -21.161 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: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -169.483919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.483919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.483919 (E_RNA) where: Base-Base interactions energy: -104.082 where: short stacking energy: -45.490 Base-Backbone interact. energy: -0.569 local terms energy: -64.832205 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -5.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -187.869290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.869290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.869290 (E_RNA) where: Base-Base interactions energy: -116.074 where: short stacking energy: -63.382 Base-Backbone interact. energy: -0.878 local terms energy: -70.916765 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -17.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -157.300852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.300852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.300852 (E_RNA) where: Base-Base interactions energy: -95.620 where: short stacking energy: -45.106 Base-Backbone interact. energy: -0.158 local terms energy: -61.522733 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -14.622 flat angles C4'-P-C4' energy: -12.608 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -9.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -99.977389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.977389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.977389 (E_RNA) where: Base-Base interactions energy: -39.804 where: short stacking energy: -39.115 Base-Backbone interact. energy: -0.117 local terms energy: -60.055741 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -12.045 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -9.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -89.236863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.236863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.236863 (E_RNA) where: Base-Base interactions energy: -31.156 where: short stacking energy: -31.156 Base-Backbone interact. energy: -0.021 local terms energy: -58.060224 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -12.443 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: -5.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -86.830104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.830104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.830104 (E_RNA) where: Base-Base interactions energy: -33.085 where: short stacking energy: -33.024 Base-Backbone interact. energy: -0.006 local terms energy: -53.739708 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -10.124 flat angles C4'-P-C4' energy: -12.895 flat angles P-C4'-P energy: -5.484 tors. eta vs tors. theta energy: -10.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -78.516226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.516226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.516226 (E_RNA) where: Base-Base interactions energy: -34.422 where: short stacking energy: -21.271 Base-Backbone interact. energy: 0.583 local terms energy: -44.676523 where: bonds (distance) C4'-P energy: -8.515 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -7.129 tors. eta vs tors. theta energy: 2.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -80.041238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.041238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.041238 (E_RNA) where: Base-Base interactions energy: -33.318 where: short stacking energy: -19.365 Base-Backbone interact. energy: -0.252 local terms energy: -46.470486 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -12.261 flat angles C4'-P-C4' energy: -11.009 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: 0.310 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: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -206.625904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.625904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.625904 (E_RNA) where: Base-Base interactions energy: -139.624 where: short stacking energy: -63.765 Base-Backbone interact. energy: -0.244 local terms energy: -66.758392 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -11.830 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -15.494 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: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -209.208965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.208965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.208965 (E_RNA) where: Base-Base interactions energy: -134.048 where: short stacking energy: -77.427 Base-Backbone interact. energy: -0.013 local terms energy: -75.148240 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -19.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -189.823113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.823113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.823113 (E_RNA) where: Base-Base interactions energy: -123.619 where: short stacking energy: -62.511 Base-Backbone interact. energy: -0.055 local terms energy: -66.148726 where: bonds (distance) C4'-P energy: -11.060 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -6.346 tors. eta vs tors. theta energy: -15.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -162.973725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.973725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.973725 (E_RNA) where: Base-Base interactions energy: -99.218 where: short stacking energy: -45.797 Base-Backbone interact. energy: -0.021 local terms energy: -63.734246 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -11.990 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -7.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -120.066052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.066052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.066052 (E_RNA) where: Base-Base interactions energy: -56.919 where: short stacking energy: -41.114 Base-Backbone interact. energy: -0.117 local terms energy: -63.029251 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -9.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -155.799775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.799775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.799775 (E_RNA) where: Base-Base interactions energy: -99.090 where: short stacking energy: -60.320 Base-Backbone interact. energy: -0.013 local terms energy: -56.696871 where: bonds (distance) C4'-P energy: -10.038 bonds (distance) P-C4' energy: -8.495 flat angles C4'-P-C4' energy: -9.572 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -15.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -89.089981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.089981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.089981 (E_RNA) where: Base-Base interactions energy: -39.722 where: short stacking energy: -39.722 Base-Backbone interact. energy: -0.126 local terms energy: -49.241838 where: bonds (distance) C4'-P energy: -7.798 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -3.658 tors. eta vs tors. theta energy: -7.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -79.883509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.883509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.883509 (E_RNA) where: Base-Base interactions energy: -30.063 where: short stacking energy: -30.063 Base-Backbone interact. energy: -0.091 local terms energy: -49.729923 where: bonds (distance) C4'-P energy: -10.319 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -2.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -86.344006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.344006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.344006 (E_RNA) where: Base-Base interactions energy: -36.811 where: short stacking energy: -27.891 Base-Backbone interact. energy: 1.223 local terms energy: -50.756394 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -9.074 flat angles P-C4'-P energy: -6.283 tors. eta vs tors. theta energy: -4.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -74.430843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.430843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.430843 (E_RNA) where: Base-Base interactions energy: -32.915 where: short stacking energy: -21.994 Base-Backbone interact. energy: -1.490 local terms energy: -40.025519 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -7.254 flat angles C4'-P-C4' energy: -9.570 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: 1.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -213.873838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.873838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.873838 (E_RNA) where: Base-Base interactions energy: -139.027 where: short stacking energy: -62.269 Base-Backbone interact. energy: -0.220 local terms energy: -74.625961 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -15.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -205.911440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.911440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.911440 (E_RNA) where: Base-Base interactions energy: -132.280 where: short stacking energy: -69.715 Base-Backbone interact. energy: -0.001 local terms energy: -73.630412 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -6.819 tors. eta vs tors. theta energy: -17.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -195.958556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.958556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.958556 (E_RNA) where: Base-Base interactions energy: -125.023 where: short stacking energy: -59.653 Base-Backbone interact. energy: -1.129 local terms energy: -69.806736 where: bonds (distance) C4'-P energy: -11.847 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -15.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -169.737653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.737653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.737653 (E_RNA) where: Base-Base interactions energy: -102.423 where: short stacking energy: -45.889 Base-Backbone interact. energy: -0.010 local terms energy: -67.305267 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -11.859 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -13.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -114.785407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.785407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.785407 (E_RNA) where: Base-Base interactions energy: -58.038 where: short stacking energy: -36.818 Base-Backbone interact. energy: -0.068 local terms energy: -56.680010 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -8.089 tors. eta vs tors. theta energy: -4.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -90.910990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.910990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.910990 (E_RNA) where: Base-Base interactions energy: -39.706 where: short stacking energy: -39.706 Base-Backbone interact. energy: 0.457 local terms energy: -51.661119 where: bonds (distance) C4'-P energy: -11.131 bonds (distance) P-C4' energy: -12.821 flat angles C4'-P-C4' energy: -12.850 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -7.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -148.184371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.184371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.184371 (E_RNA) where: Base-Base interactions energy: -83.734 where: short stacking energy: -35.385 Base-Backbone interact. energy: -0.292 local terms energy: -64.158010 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -10.815 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -9.763 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: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -92.187155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.187155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.187155 (E_RNA) where: Base-Base interactions energy: -41.798 where: short stacking energy: -40.081 Base-Backbone interact. energy: -0.039 local terms energy: -50.349520 where: bonds (distance) C4'-P energy: -4.606 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -4.310 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: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -80.319033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.319033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.319033 (E_RNA) where: Base-Base interactions energy: -28.810 where: short stacking energy: -28.810 Base-Backbone interact. energy: -0.124 local terms energy: -51.384850 where: bonds (distance) C4'-P energy: -10.352 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -1.982 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: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -81.355573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.355573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.355573 (E_RNA) where: Base-Base interactions energy: -24.393 where: short stacking energy: -21.264 Base-Backbone interact. energy: -0.205 local terms energy: -56.758177 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -11.484 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -2.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -192.104891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.104891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.104891 (E_RNA) where: Base-Base interactions energy: -111.560 where: short stacking energy: -64.038 Base-Backbone interact. energy: -0.009 local terms energy: -80.535113 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -18.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -203.293984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.293984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.293984 (E_RNA) where: Base-Base interactions energy: -138.243 where: short stacking energy: -61.310 Base-Backbone interact. energy: -0.043 local terms energy: -65.008164 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -10.618 flat angles P-C4'-P energy: -6.975 tors. eta vs tors. theta energy: -15.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -202.018291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.018291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.018291 (E_RNA) where: Base-Base interactions energy: -126.594 where: short stacking energy: -66.453 Base-Backbone interact. energy: -0.123 local terms energy: -75.301739 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -12.865 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -19.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -189.111828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.111828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.111828 (E_RNA) where: Base-Base interactions energy: -115.045 where: short stacking energy: -60.275 Base-Backbone interact. energy: -0.152 local terms energy: -73.915297 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -19.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -126.551517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.551517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.551517 (E_RNA) where: Base-Base interactions energy: -68.676 where: short stacking energy: -46.078 Base-Backbone interact. energy: -0.028 local terms energy: -57.847304 where: bonds (distance) C4'-P energy: -8.944 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -7.964 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: 182 Temperature: 1.150000 Total energy: -94.030083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.030083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.030083 (E_RNA) where: Base-Base interactions energy: -32.298 where: short stacking energy: -32.298 Base-Backbone interact. energy: -0.885 local terms energy: -60.847581 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -13.567 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -4.879 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: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -147.722088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.722088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.722088 (E_RNA) where: Base-Base interactions energy: -89.027 where: short stacking energy: -45.569 Base-Backbone interact. energy: -0.086 local terms energy: -58.608302 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -13.249 flat angles C4'-P-C4' energy: -12.833 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -11.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -102.662086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.662086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.662086 (E_RNA) where: Base-Base interactions energy: -49.840 where: short stacking energy: -36.266 Base-Backbone interact. energy: -0.056 local terms energy: -52.766104 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -12.241 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: -6.082 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: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -90.327500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.327500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.327500 (E_RNA) where: Base-Base interactions energy: -35.646 where: short stacking energy: -19.414 Base-Backbone interact. energy: -0.006 local terms energy: -54.675345 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -13.776 flat angles P-C4'-P energy: -2.114 tors. eta vs tors. theta energy: -7.493 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: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -90.291680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.291680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.291680 (E_RNA) where: Base-Base interactions energy: -37.667 where: short stacking energy: -37.667 Base-Backbone interact. energy: -0.068 local terms energy: -52.557390 where: bonds (distance) C4'-P energy: -9.833 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -4.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -195.856518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.856518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.856518 (E_RNA) where: Base-Base interactions energy: -124.732 where: short stacking energy: -65.307 Base-Backbone interact. energy: 0.806 local terms energy: -71.930611 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -18.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -205.050723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.050723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.050723 (E_RNA) where: Base-Base interactions energy: -133.422 where: short stacking energy: -57.940 Base-Backbone interact. energy: -0.133 local terms energy: -71.495671 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -14.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -209.641013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.641013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.641013 (E_RNA) where: Base-Base interactions energy: -135.674 where: short stacking energy: -60.702 Base-Backbone interact. energy: -0.003 local terms energy: -73.964147 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: -18.501 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: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -174.550432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.550432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.550432 (E_RNA) where: Base-Base interactions energy: -110.337 where: short stacking energy: -52.341 Base-Backbone interact. energy: -0.547 local terms energy: -63.666460 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -12.249 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -14.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -124.017180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.017180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.017180 (E_RNA) where: Base-Base interactions energy: -56.298 where: short stacking energy: -42.111 Base-Backbone interact. energy: -0.195 local terms energy: -67.523726 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -10.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -135.823304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.823304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.823304 (E_RNA) where: Base-Base interactions energy: -76.250 where: short stacking energy: -40.237 Base-Backbone interact. energy: -1.488 local terms energy: -58.085391 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -13.407 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -3.548 tors. eta vs tors. theta energy: -10.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -84.656986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.656986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.656986 (E_RNA) where: Base-Base interactions energy: -34.200 where: short stacking energy: -32.991 Base-Backbone interact. energy: -0.008 local terms energy: -50.449525 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -13.438 flat angles C4'-P-C4' energy: -12.293 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -1.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -88.421218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.421218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.421218 (E_RNA) where: Base-Base interactions energy: -39.633 where: short stacking energy: -34.164 Base-Backbone interact. energy: -0.113 local terms energy: -48.675800 where: bonds (distance) C4'-P energy: -10.431 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -11.491 flat angles P-C4'-P energy: -6.826 tors. eta vs tors. theta energy: -5.910 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: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -87.655124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.655124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.655124 (E_RNA) where: Base-Base interactions energy: -38.006 where: short stacking energy: -33.543 Base-Backbone interact. energy: -1.885 local terms energy: -47.763666 where: bonds (distance) C4'-P energy: -7.959 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -11.694 flat angles P-C4'-P energy: -5.656 tors. eta vs tors. theta energy: -6.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -88.032212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.032212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.032212 (E_RNA) where: Base-Base interactions energy: -32.370 where: short stacking energy: -31.836 Base-Backbone interact. energy: 0.004 local terms energy: -55.666426 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -8.738 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: -8.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -208.212207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.212207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.212207 (E_RNA) where: Base-Base interactions energy: -143.563 where: short stacking energy: -61.257 Base-Backbone interact. energy: -0.098 local terms energy: -64.550818 where: bonds (distance) C4'-P energy: -10.422 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -14.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -203.474866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.474866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.474866 (E_RNA) where: Base-Base interactions energy: -120.443 where: short stacking energy: -70.585 Base-Backbone interact. energy: -2.539 local terms energy: -80.493655 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -22.071 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: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -209.062307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.062307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.062307 (E_RNA) where: Base-Base interactions energy: -133.190 where: short stacking energy: -70.410 Base-Backbone interact. energy: -0.281 local terms energy: -75.591522 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -19.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -151.041435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.041435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.041435 (E_RNA) where: Base-Base interactions energy: -93.921 where: short stacking energy: -44.592 Base-Backbone interact. energy: -0.094 local terms energy: -57.025944 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -3.273 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: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -136.699181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.699181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.699181 (E_RNA) where: Base-Base interactions energy: -75.193 where: short stacking energy: -47.120 Base-Backbone interact. energy: -0.134 local terms energy: -61.371844 where: bonds (distance) C4'-P energy: -5.475 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -16.196 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: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -104.711387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.711387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.711387 (E_RNA) where: Base-Base interactions energy: -53.449 where: short stacking energy: -49.106 Base-Backbone interact. energy: 0.250 local terms energy: -51.512334 where: bonds (distance) C4'-P energy: -9.209 bonds (distance) P-C4' energy: -11.158 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -5.757 tors. eta vs tors. theta energy: -11.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -96.913925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.913925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.913925 (E_RNA) where: Base-Base interactions energy: -42.399 where: short stacking energy: -42.399 Base-Backbone interact. energy: 0.060 local terms energy: -54.574397 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -11.497 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -6.624 tors. eta vs tors. theta energy: -10.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -90.281422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.281422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.281422 (E_RNA) where: Base-Base interactions energy: -29.543 where: short stacking energy: -21.707 Base-Backbone interact. energy: -1.031 local terms energy: -59.707325 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -13.649 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -5.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -77.291131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.291131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.291131 (E_RNA) where: Base-Base interactions energy: -40.038 where: short stacking energy: -17.529 Base-Backbone interact. energy: 0.250 local terms energy: -37.503718 where: bonds (distance) C4'-P energy: -6.705 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -6.365 tors. eta vs tors. theta energy: 2.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -89.332356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.332356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.332356 (E_RNA) where: Base-Base interactions energy: -30.978 where: short stacking energy: -29.361 Base-Backbone interact. energy: -0.945 local terms energy: -57.409221 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -12.023 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -7.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -212.158175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.158175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.158175 (E_RNA) where: Base-Base interactions energy: -146.208 where: short stacking energy: -66.862 Base-Backbone interact. energy: 1.198 local terms energy: -67.147589 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -10.931 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -13.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -209.040345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.040345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.040345 (E_RNA) where: Base-Base interactions energy: -137.794 where: short stacking energy: -51.882 Base-Backbone interact. energy: -0.165 local terms energy: -71.081342 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -10.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -194.466190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.466190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.466190 (E_RNA) where: Base-Base interactions energy: -121.077 where: short stacking energy: -66.922 Base-Backbone interact. energy: -0.010 local terms energy: -73.378969 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -12.876 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -18.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -179.211310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.211310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.211310 (E_RNA) where: Base-Base interactions energy: -110.636 where: short stacking energy: -68.731 Base-Backbone interact. energy: -0.023 local terms energy: -68.552330 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -11.721 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -19.464 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: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -162.999308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.999308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.999308 (E_RNA) where: Base-Base interactions energy: -103.470 where: short stacking energy: -47.422 Base-Backbone interact. energy: -0.755 local terms energy: -58.773810 where: bonds (distance) C4'-P energy: -11.303 bonds (distance) P-C4' energy: -12.883 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -10.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -99.149202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.149202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.149202 (E_RNA) where: Base-Base interactions energy: -43.586 where: short stacking energy: -42.147 Base-Backbone interact. energy: -0.091 local terms energy: -55.472296 where: bonds (distance) C4'-P energy: -12.454 bonds (distance) P-C4' energy: -9.640 flat angles C4'-P-C4' energy: -12.243 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -10.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -102.375630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.375630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.375630 (E_RNA) where: Base-Base interactions energy: -51.818 where: short stacking energy: -31.436 Base-Backbone interact. energy: -0.974 local terms energy: -49.583700 where: bonds (distance) C4'-P energy: -7.865 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -7.705 tors. eta vs tors. theta energy: -3.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -95.882712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.882712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.882712 (E_RNA) where: Base-Base interactions energy: -38.896 where: short stacking energy: -33.431 Base-Backbone interact. energy: -1.334 local terms energy: -55.652364 where: bonds (distance) C4'-P energy: -11.458 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -8.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -71.884305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.884305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.884305 (E_RNA) where: Base-Base interactions energy: -26.638 where: short stacking energy: -17.965 Base-Backbone interact. energy: -0.316 local terms energy: -44.930178 where: bonds (distance) C4'-P energy: -9.089 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -13.062 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: 2.438 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: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -81.157856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.157856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.157856 (E_RNA) where: Base-Base interactions energy: -36.447 where: short stacking energy: -20.460 Base-Backbone interact. energy: -0.469 local terms energy: -44.242362 where: bonds (distance) C4'-P energy: -9.213 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -9.548 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: 2.217 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: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -215.038504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.038504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.038504 (E_RNA) where: Base-Base interactions energy: -145.270 where: short stacking energy: -68.148 Base-Backbone interact. energy: -0.004 local terms energy: -69.764402 where: bonds (distance) C4'-P energy: -8.938 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -16.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -200.859711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.859711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.859711 (E_RNA) where: Base-Base interactions energy: -130.981 where: short stacking energy: -63.525 Base-Backbone interact. energy: 0.265 local terms energy: -70.143762 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -14.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -189.254191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.254191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.254191 (E_RNA) where: Base-Base interactions energy: -116.591 where: short stacking energy: -62.374 Base-Backbone interact. energy: -0.324 local terms energy: -72.339152 where: bonds (distance) C4'-P energy: -11.690 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -19.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -181.239196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.239196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.239196 (E_RNA) where: Base-Base interactions energy: -112.225 where: short stacking energy: -64.483 Base-Backbone interact. energy: -1.316 local terms energy: -67.697811 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -11.382 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -16.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -167.113661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.113661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.113661 (E_RNA) where: Base-Base interactions energy: -108.838 where: short stacking energy: -53.223 Base-Backbone interact. energy: -0.149 local terms energy: -58.127276 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -12.889 flat angles C4'-P-C4' energy: -10.858 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -8.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -104.564644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.564644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.564644 (E_RNA) where: Base-Base interactions energy: -46.664 where: short stacking energy: -46.664 Base-Backbone interact. energy: -0.145 local terms energy: -57.755578 where: bonds (distance) C4'-P energy: -11.248 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -11.526 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: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -91.938131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.938131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.938131 (E_RNA) where: Base-Base interactions energy: -33.917 where: short stacking energy: -24.790 Base-Backbone interact. energy: 0.105 local terms energy: -58.126388 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: 1.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -80.589471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.589471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.589471 (E_RNA) where: Base-Base interactions energy: -31.986 where: short stacking energy: -26.884 Base-Backbone interact. energy: -0.229 local terms energy: -48.374408 where: bonds (distance) C4'-P energy: -10.061 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -10.128 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -3.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -87.891321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.891321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.891321 (E_RNA) where: Base-Base interactions energy: -37.950 where: short stacking energy: -34.949 Base-Backbone interact. energy: -0.141 local terms energy: -49.800510 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -13.180 flat angles C4'-P-C4' energy: -12.405 flat angles P-C4'-P energy: -5.056 tors. eta vs tors. theta energy: -2.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -75.836595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.836595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.836595 (E_RNA) where: Base-Base interactions energy: -24.960 where: short stacking energy: -23.694 Base-Backbone interact. energy: -0.264 local terms energy: -50.612657 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -12.427 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -5.626 tors. eta vs tors. theta energy: -4.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -213.493443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.493443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.493443 (E_RNA) where: Base-Base interactions energy: -146.339 where: short stacking energy: -68.773 Base-Backbone interact. energy: -0.066 local terms energy: -67.087625 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -4.573 tors. eta vs tors. theta energy: -16.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -184.349811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.349811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.349811 (E_RNA) where: Base-Base interactions energy: -113.326 where: short stacking energy: -63.639 Base-Backbone interact. energy: -0.007 local terms energy: -71.017002 where: bonds (distance) C4'-P energy: -10.625 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -18.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -180.592725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.592725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.592725 (E_RNA) where: Base-Base interactions energy: -109.329 where: short stacking energy: -57.656 Base-Backbone interact. energy: -0.367 local terms energy: -70.896411 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -13.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -192.343152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.343152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.343152 (E_RNA) where: Base-Base interactions energy: -116.614 where: short stacking energy: -70.920 Base-Backbone interact. energy: -0.153 local terms energy: -75.576018 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -11.892 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -17.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -185.355593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.355593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.355593 (E_RNA) where: Base-Base interactions energy: -119.436 where: short stacking energy: -63.484 Base-Backbone interact. energy: 0.495 local terms energy: -66.414663 where: bonds (distance) C4'-P energy: -10.559 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -12.036 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -18.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -115.033059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.033059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.033059 (E_RNA) where: Base-Base interactions energy: -55.978 where: short stacking energy: -43.898 Base-Backbone interact. energy: -0.884 local terms energy: -58.170982 where: bonds (distance) C4'-P energy: -11.483 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -4.572 tors. eta vs tors. theta energy: -9.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -78.378915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.378915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.378915 (E_RNA) where: Base-Base interactions energy: -31.121 where: short stacking energy: -31.121 Base-Backbone interact. energy: -0.210 local terms energy: -47.048118 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -12.245 flat angles P-C4'-P energy: -3.394 tors. eta vs tors. theta energy: -3.632 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: 187 Temperature: 1.250000 Total energy: -94.710905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.710905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.710905 (E_RNA) where: Base-Base interactions energy: -36.769 where: short stacking energy: -36.769 Base-Backbone interact. energy: -0.033 local terms energy: -57.909152 where: bonds (distance) C4'-P energy: -8.902 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -7.166 tors. eta vs tors. theta energy: -9.660 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: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -92.296979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.296979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.296979 (E_RNA) where: Base-Base interactions energy: -38.299 where: short stacking energy: -30.254 Base-Backbone interact. energy: -0.072 local terms energy: -53.925797 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -12.645 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -1.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -68.668789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.668789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.668789 (E_RNA) where: Base-Base interactions energy: -20.688 where: short stacking energy: -17.310 Base-Backbone interact. energy: -0.289 local terms energy: -47.691535 where: bonds (distance) C4'-P energy: -10.912 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -13.234 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: 3.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -220.257103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.257103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.257103 (E_RNA) where: Base-Base interactions energy: -142.205 where: short stacking energy: -65.379 Base-Backbone interact. energy: -0.000 local terms energy: -78.052022 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -19.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -177.178119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.178119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.178119 (E_RNA) where: Base-Base interactions energy: -106.924 where: short stacking energy: -68.318 Base-Backbone interact. energy: -0.122 local terms energy: -70.131910 where: bonds (distance) C4'-P energy: -13.197 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -16.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -176.510631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.510631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.510631 (E_RNA) where: Base-Base interactions energy: -108.524 where: short stacking energy: -63.370 Base-Backbone interact. energy: -0.044 local terms energy: -67.942468 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -11.268 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -17.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -193.132376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.132376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.132376 (E_RNA) where: Base-Base interactions energy: -124.028 where: short stacking energy: -63.245 Base-Backbone interact. energy: -0.120 local terms energy: -68.984308 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -12.596 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -17.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -127.030120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.030120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.030120 (E_RNA) where: Base-Base interactions energy: -76.192 where: short stacking energy: -39.179 Base-Backbone interact. energy: -0.332 local terms energy: -50.505880 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -12.495 flat angles C4'-P-C4' energy: -9.204 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -2.756 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: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -111.957213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.957213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.957213 (E_RNA) where: Base-Base interactions energy: -54.199 where: short stacking energy: -44.336 Base-Backbone interact. energy: -0.073 local terms energy: -57.684586 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -4.386 tors. eta vs tors. theta energy: -6.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -87.135105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.135105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.135105 (E_RNA) where: Base-Base interactions energy: -43.230 where: short stacking energy: -39.841 Base-Backbone interact. energy: 0.915 local terms energy: -44.820043 where: bonds (distance) C4'-P energy: -9.676 bonds (distance) P-C4' energy: -13.802 flat angles C4'-P-C4' energy: -10.242 flat angles P-C4'-P energy: -6.611 tors. eta vs tors. theta energy: -4.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -88.800319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.800319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.800319 (E_RNA) where: Base-Base interactions energy: -34.774 where: short stacking energy: -34.268 Base-Backbone interact. energy: -0.104 local terms energy: -53.922698 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -11.995 flat angles P-C4'-P energy: -4.581 tors. eta vs tors. theta energy: -6.302 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: 188 Temperature: 1.300000 Total energy: -79.765767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.765767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.765767 (E_RNA) where: Base-Base interactions energy: -26.566 where: short stacking energy: -24.851 Base-Backbone interact. energy: -0.195 local terms energy: -53.005543 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -11.895 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -5.298 tors. eta vs tors. theta energy: -4.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -89.323972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.323972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.323972 (E_RNA) where: Base-Base interactions energy: -42.426 where: short stacking energy: -20.194 Base-Backbone interact. energy: 1.496 local terms energy: -48.394038 where: bonds (distance) C4'-P energy: -10.704 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: 1.395 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: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -215.203373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.203373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.203373 (E_RNA) where: Base-Base interactions energy: -137.287 where: short stacking energy: -70.043 Base-Backbone interact. energy: -0.000 local terms energy: -77.916003 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -23.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -177.183293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.183293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.183293 (E_RNA) where: Base-Base interactions energy: -114.223 where: short stacking energy: -61.882 Base-Backbone interact. energy: -0.551 local terms energy: -62.409101 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -11.176 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -15.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -180.958022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.958022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.958022 (E_RNA) where: Base-Base interactions energy: -115.370 where: short stacking energy: -58.020 Base-Backbone interact. energy: -0.171 local terms energy: -65.417033 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -13.692 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -14.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -159.768306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.768306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.768306 (E_RNA) where: Base-Base interactions energy: -87.745 where: short stacking energy: -57.776 Base-Backbone interact. energy: -0.098 local terms energy: -71.925369 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -14.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -176.233307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.233307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.233307 (E_RNA) where: Base-Base interactions energy: -111.834 where: short stacking energy: -56.513 Base-Backbone interact. energy: -0.003 local terms energy: -64.396706 where: bonds (distance) C4'-P energy: -11.881 bonds (distance) P-C4' energy: -9.251 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -15.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -96.712260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.712260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.712260 (E_RNA) where: Base-Base interactions energy: -47.681 where: short stacking energy: -41.370 Base-Backbone interact. energy: -0.043 local terms energy: -48.987335 where: bonds (distance) C4'-P energy: -10.719 bonds (distance) P-C4' energy: -12.752 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -1.139 tors. eta vs tors. theta energy: -7.677 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: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -88.806878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.806878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.806878 (E_RNA) where: Base-Base interactions energy: -37.012 where: short stacking energy: -37.012 Base-Backbone interact. energy: -0.055 local terms energy: -51.740490 where: bonds (distance) C4'-P energy: -6.676 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -3.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -86.653755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.653755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.653755 (E_RNA) where: Base-Base interactions energy: -43.482 where: short stacking energy: -33.957 Base-Backbone interact. energy: -0.046 local terms energy: -43.125772 where: bonds (distance) C4'-P energy: -10.996 bonds (distance) P-C4' energy: -6.819 flat angles C4'-P-C4' energy: -10.793 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -5.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -81.004780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.004780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.004780 (E_RNA) where: Base-Base interactions energy: -28.659 where: short stacking energy: -28.659 Base-Backbone interact. energy: 2.225 local terms energy: -54.571106 where: bonds (distance) C4'-P energy: -10.333 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -12.855 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -8.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -93.750048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.750048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.750048 (E_RNA) where: Base-Base interactions energy: -50.131 where: short stacking energy: -40.045 Base-Backbone interact. energy: -0.069 local terms energy: -43.550752 where: bonds (distance) C4'-P energy: -10.348 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -7.198 flat angles P-C4'-P energy: -5.162 tors. eta vs tors. theta energy: -7.649 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: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -212.838786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.838786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.838786 (E_RNA) where: Base-Base interactions energy: -136.686 where: short stacking energy: -71.887 Base-Backbone interact. energy: -0.011 local terms energy: -76.141155 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -19.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -185.200016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.200016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.200016 (E_RNA) where: Base-Base interactions energy: -113.067 where: short stacking energy: -63.666 Base-Backbone interact. energy: -0.784 local terms energy: -71.349015 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -14.280 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: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -182.369553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.369553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.369553 (E_RNA) where: Base-Base interactions energy: -116.794 where: short stacking energy: -50.880 Base-Backbone interact. energy: -0.177 local terms energy: -65.398376 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -10.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -156.783597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.783597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.783597 (E_RNA) where: Base-Base interactions energy: -97.383 where: short stacking energy: -56.534 Base-Backbone interact. energy: -0.025 local terms energy: -59.376309 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -13.830 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -9.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -171.165498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.165498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.165498 (E_RNA) where: Base-Base interactions energy: -111.889 where: short stacking energy: -54.252 Base-Backbone interact. energy: -0.779 local terms energy: -58.497090 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -9.612 flat angles C4'-P-C4' energy: -10.295 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -15.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -99.846410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.846410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.846410 (E_RNA) where: Base-Base interactions energy: -39.414 where: short stacking energy: -38.782 Base-Backbone interact. energy: -0.109 local terms energy: -60.322892 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -7.356 tors. eta vs tors. theta energy: -6.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -94.545192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.545192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.545192 (E_RNA) where: Base-Base interactions energy: -49.212 where: short stacking energy: -32.529 Base-Backbone interact. energy: -0.143 local terms energy: -45.189408 where: bonds (distance) C4'-P energy: -10.790 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -3.105 tors. eta vs tors. theta energy: -3.470 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: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -91.425764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.425764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.425764 (E_RNA) where: Base-Base interactions energy: -33.410 where: short stacking energy: -32.335 Base-Backbone interact. energy: -0.165 local terms energy: -57.850765 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -13.615 flat angles C4'-P-C4' energy: -11.971 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -4.916 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: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -78.979490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.979490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.979490 (E_RNA) where: Base-Base interactions energy: -35.026 where: short stacking energy: -32.778 Base-Backbone interact. energy: -0.603 local terms energy: -43.350041 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -9.877 flat angles C4'-P-C4' energy: -12.165 flat angles P-C4'-P energy: -6.169 tors. eta vs tors. theta energy: -1.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -87.692487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.692487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.692487 (E_RNA) where: Base-Base interactions energy: -24.395 where: short stacking energy: -22.478 Base-Backbone interact. energy: -0.081 local terms energy: -63.216750 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -9.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -211.741755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.741755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.741755 (E_RNA) where: Base-Base interactions energy: -130.237 where: short stacking energy: -70.736 Base-Backbone interact. energy: 0.857 local terms energy: -82.362448 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -20.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -179.583104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.583104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.583104 (E_RNA) where: Base-Base interactions energy: -110.575 where: short stacking energy: -62.352 Base-Backbone interact. energy: -0.119 local terms energy: -68.889426 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -16.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -165.023202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.023202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.023202 (E_RNA) where: Base-Base interactions energy: -98.062 where: short stacking energy: -46.708 Base-Backbone interact. energy: -0.006 local terms energy: -66.955259 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -13.104 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -9.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -165.964483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.964483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.964483 (E_RNA) where: Base-Base interactions energy: -102.288 where: short stacking energy: -56.304 Base-Backbone interact. energy: -0.130 local terms energy: -63.546602 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -6.978 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: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -137.582775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.582775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.582775 (E_RNA) where: Base-Base interactions energy: -82.462 where: short stacking energy: -39.683 Base-Backbone interact. energy: -0.150 local terms energy: -54.970376 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -7.271 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: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -108.493940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.493940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.493940 (E_RNA) where: Base-Base interactions energy: -45.385 where: short stacking energy: -44.415 Base-Backbone interact. energy: -0.100 local terms energy: -63.009075 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -3.083 tors. eta vs tors. theta energy: -14.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -99.716851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.716851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.716851 (E_RNA) where: Base-Base interactions energy: -41.381 where: short stacking energy: -36.360 Base-Backbone interact. energy: 0.307 local terms energy: -58.642876 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -4.668 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: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -100.767346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.767346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.767346 (E_RNA) where: Base-Base interactions energy: -57.878 where: short stacking energy: -39.260 Base-Backbone interact. energy: 0.749 local terms energy: -43.638425 where: bonds (distance) C4'-P energy: -6.407 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -8.405 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -3.596 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: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -88.408195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.408195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.408195 (E_RNA) where: Base-Base interactions energy: -44.457 where: short stacking energy: -36.459 Base-Backbone interact. energy: -0.193 local terms energy: -43.757514 where: bonds (distance) C4'-P energy: -9.288 bonds (distance) P-C4' energy: -12.128 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -1.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -82.077669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.077669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.077669 (E_RNA) where: Base-Base interactions energy: -29.631 where: short stacking energy: -23.781 Base-Backbone interact. energy: -0.195 local terms energy: -52.251649 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -11.806 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -0.780 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: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -194.804611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.804611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.804611 (E_RNA) where: Base-Base interactions energy: -124.576 where: short stacking energy: -63.525 Base-Backbone interact. energy: -0.195 local terms energy: -70.034061 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -14.284 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: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -207.614473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.614473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.614473 (E_RNA) where: Base-Base interactions energy: -129.757 where: short stacking energy: -73.346 Base-Backbone interact. energy: -0.353 local terms energy: -77.504337 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -11.712 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -22.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -204.925002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.925002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.925002 (E_RNA) where: Base-Base interactions energy: -129.912 where: short stacking energy: -72.526 Base-Backbone interact. energy: -0.000 local terms energy: -75.012068 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -12.036 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -22.342 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: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -173.381910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.381910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.381910 (E_RNA) where: Base-Base interactions energy: -111.191 where: short stacking energy: -54.914 Base-Backbone interact. energy: -0.129 local terms energy: -62.062099 where: bonds (distance) C4'-P energy: -12.332 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -8.828 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: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -155.748014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.748014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.748014 (E_RNA) where: Base-Base interactions energy: -93.188 where: short stacking energy: -51.086 Base-Backbone interact. energy: -0.033 local terms energy: -62.527173 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -9.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -95.577008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.577008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.577008 (E_RNA) where: Base-Base interactions energy: -45.626 where: short stacking energy: -42.823 Base-Backbone interact. energy: -0.049 local terms energy: -49.902067 where: bonds (distance) C4'-P energy: -9.578 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -12.298 flat angles P-C4'-P energy: -5.912 tors. eta vs tors. theta energy: -7.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -89.079173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.079173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.079173 (E_RNA) where: Base-Base interactions energy: -38.591 where: short stacking energy: -23.113 Base-Backbone interact. energy: -0.016 local terms energy: -50.471824 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -10.615 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: 2.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -120.952483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.952483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.952483 (E_RNA) where: Base-Base interactions energy: -65.043 where: short stacking energy: -38.242 Base-Backbone interact. energy: -0.165 local terms energy: -55.744777 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -7.315 tors. eta vs tors. theta energy: -6.377 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: 192 Temperature: 1.300000 Total energy: -88.812028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.812028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.812028 (E_RNA) where: Base-Base interactions energy: -37.784 where: short stacking energy: -32.201 Base-Backbone interact. energy: -0.226 local terms energy: -50.801391 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -7.877 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: -2.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -81.942230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.942230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.942230 (E_RNA) where: Base-Base interactions energy: -34.393 where: short stacking energy: -30.502 Base-Backbone interact. energy: -0.389 local terms energy: -47.160571 where: bonds (distance) C4'-P energy: -7.736 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -6.615 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -5.903 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: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -198.784209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.784209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.784209 (E_RNA) where: Base-Base interactions energy: -118.163 where: short stacking energy: -65.390 Base-Backbone interact. energy: -0.755 local terms energy: -79.866100 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -20.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -202.824242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.824242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.824242 (E_RNA) where: Base-Base interactions energy: -135.046 where: short stacking energy: -60.838 Base-Backbone interact. energy: 0.038 local terms energy: -67.816037 where: bonds (distance) C4'-P energy: -12.246 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -9.479 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -16.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -199.886481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.886481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.886481 (E_RNA) where: Base-Base interactions energy: -132.422 where: short stacking energy: -56.469 Base-Backbone interact. energy: -0.417 local terms energy: -67.047204 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -15.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -178.325041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.325041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.325041 (E_RNA) where: Base-Base interactions energy: -105.402 where: short stacking energy: -57.070 Base-Backbone interact. energy: -1.059 local terms energy: -71.863212 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -12.834 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -16.678 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: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -144.212136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.212136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.212136 (E_RNA) where: Base-Base interactions energy: -86.142 where: short stacking energy: -46.641 Base-Backbone interact. energy: -0.025 local terms energy: -58.045625 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -2.979 tors. eta vs tors. theta energy: -11.933 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: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -125.545803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.545803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.545803 (E_RNA) where: Base-Base interactions energy: -65.673 where: short stacking energy: -36.268 Base-Backbone interact. energy: -0.739 local terms energy: -59.134085 where: bonds (distance) C4'-P energy: -11.392 bonds (distance) P-C4' energy: -12.855 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -8.463 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: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -89.495067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.495067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.495067 (E_RNA) where: Base-Base interactions energy: -39.421 where: short stacking energy: -36.191 Base-Backbone interact. energy: -0.171 local terms energy: -49.902332 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -11.503 flat angles P-C4'-P energy: -4.101 tors. eta vs tors. theta energy: -2.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -132.448903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.448903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.448903 (E_RNA) where: Base-Base interactions energy: -79.311 where: short stacking energy: -35.146 Base-Backbone interact. energy: 0.427 local terms energy: -53.564711 where: bonds (distance) C4'-P energy: -10.207 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -11.678 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -7.395 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: 193 Temperature: 1.300000 Total energy: -91.137941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.137941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.137941 (E_RNA) where: Base-Base interactions energy: -50.274 where: short stacking energy: -50.274 Base-Backbone interact. energy: -0.025 local terms energy: -40.839267 where: bonds (distance) C4'-P energy: -10.186 bonds (distance) P-C4' energy: -8.405 flat angles C4'-P-C4' energy: -9.414 flat angles P-C4'-P energy: -4.643 tors. eta vs tors. theta energy: -8.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -75.797077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.797077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.797077 (E_RNA) where: Base-Base interactions energy: -30.612 where: short stacking energy: -26.232 Base-Backbone interact. energy: 2.521 local terms energy: -47.706677 where: bonds (distance) C4'-P energy: -11.806 bonds (distance) P-C4' energy: -12.277 flat angles C4'-P-C4' energy: -13.238 flat angles P-C4'-P energy: -4.765 tors. eta vs tors. theta energy: -5.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -216.876946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.876946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.876946 (E_RNA) where: Base-Base interactions energy: -137.304 where: short stacking energy: -72.225 Base-Backbone interact. energy: -0.082 local terms energy: -79.491300 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -13.395 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -21.570 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: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -201.999958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.999958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.999958 (E_RNA) where: Base-Base interactions energy: -124.484 where: short stacking energy: -66.471 Base-Backbone interact. energy: -1.695 local terms energy: -75.821324 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -18.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -178.909876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.909876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.909876 (E_RNA) where: Base-Base interactions energy: -110.093 where: short stacking energy: -58.926 Base-Backbone interact. energy: -0.063 local terms energy: -68.753878 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -10.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -163.229124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.229124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.229124 (E_RNA) where: Base-Base interactions energy: -101.525 where: short stacking energy: -57.585 Base-Backbone interact. energy: -0.009 local terms energy: -61.695523 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -11.440 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -13.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -133.987094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.987094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.987094 (E_RNA) where: Base-Base interactions energy: -73.114 where: short stacking energy: -37.322 Base-Backbone interact. energy: -0.201 local terms energy: -60.672679 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -10.057 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -6.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -153.263581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.263581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.263581 (E_RNA) where: Base-Base interactions energy: -97.798 where: short stacking energy: -52.623 Base-Backbone interact. energy: -0.041 local terms energy: -55.424593 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -9.384 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: -8.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -102.727753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.727753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.727753 (E_RNA) where: Base-Base interactions energy: -44.933 where: short stacking energy: -40.954 Base-Backbone interact. energy: -0.103 local terms energy: -57.692093 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -10.016 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -10.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -94.630419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.630419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.630419 (E_RNA) where: Base-Base interactions energy: -38.454 where: short stacking energy: -15.932 Base-Backbone interact. energy: -0.323 local terms energy: -55.853606 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -12.595 flat angles C4'-P-C4' energy: -13.422 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -5.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -85.089595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.089595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.089595 (E_RNA) where: Base-Base interactions energy: -31.641 where: short stacking energy: -26.620 Base-Backbone interact. energy: -0.124 local terms energy: -53.324835 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -8.289 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -3.785 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: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -81.151539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.151539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.151539 (E_RNA) where: Base-Base interactions energy: -30.727 where: short stacking energy: -30.727 Base-Backbone interact. energy: 0.648 local terms energy: -51.072318 where: bonds (distance) C4'-P energy: -11.258 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -6.125 tors. eta vs tors. theta energy: -4.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -216.068364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.068364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.068364 (E_RNA) where: Base-Base interactions energy: -137.264 where: short stacking energy: -64.407 Base-Backbone interact. energy: -0.405 local terms energy: -78.399554 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -16.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -192.948763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.948763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.948763 (E_RNA) where: Base-Base interactions energy: -118.054 where: short stacking energy: -62.858 Base-Backbone interact. energy: -0.003 local terms energy: -74.891184 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -19.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -187.347340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.347340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.347340 (E_RNA) where: Base-Base interactions energy: -120.235 where: short stacking energy: -60.826 Base-Backbone interact. energy: -0.039 local terms energy: -67.073309 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -12.372 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -12.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -164.143874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.143874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.143874 (E_RNA) where: Base-Base interactions energy: -101.931 where: short stacking energy: -58.132 Base-Backbone interact. energy: -0.017 local terms energy: -62.195894 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -9.946 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -14.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -133.715109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.715109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.715109 (E_RNA) where: Base-Base interactions energy: -74.986 where: short stacking energy: -45.739 Base-Backbone interact. energy: -0.496 local terms energy: -58.232958 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -10.488 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -11.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -162.516627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.516627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.516627 (E_RNA) where: Base-Base interactions energy: -92.813 where: short stacking energy: -47.705 Base-Backbone interact. energy: -0.032 local terms energy: -69.671759 where: bonds (distance) C4'-P energy: -10.957 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -13.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -93.784366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.784366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.784366 (E_RNA) where: Base-Base interactions energy: -35.117 where: short stacking energy: -35.117 Base-Backbone interact. energy: -0.071 local terms energy: -58.596269 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -11.729 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -6.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -83.564934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.564934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.564934 (E_RNA) where: Base-Base interactions energy: -25.715 where: short stacking energy: -25.715 Base-Backbone interact. energy: -0.320 local terms energy: -57.530660 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -12.963 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -3.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -78.760021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.760021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.760021 (E_RNA) where: Base-Base interactions energy: -27.582 where: short stacking energy: -23.649 Base-Backbone interact. energy: -0.373 local terms energy: -50.804696 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -10.290 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: 0.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -88.468642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.468642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.468642 (E_RNA) where: Base-Base interactions energy: -55.068 where: short stacking energy: -35.018 Base-Backbone interact. energy: 1.343 local terms energy: -34.743614 where: bonds (distance) C4'-P energy: -1.305 bonds (distance) P-C4' energy: -12.085 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: 0.568 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: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -223.071231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.071231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.071231 (E_RNA) where: Base-Base interactions energy: -148.961 where: short stacking energy: -66.970 Base-Backbone interact. energy: -0.735 local terms energy: -73.375098 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -12.202 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -19.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -173.817223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.817223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.817223 (E_RNA) where: Base-Base interactions energy: -105.736 where: short stacking energy: -62.004 Base-Backbone interact. energy: -2.237 local terms energy: -65.844724 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -15.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -194.158234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.158234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.158234 (E_RNA) where: Base-Base interactions energy: -126.652 where: short stacking energy: -59.217 Base-Backbone interact. energy: -0.597 local terms energy: -66.908968 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -17.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -174.024984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.024984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.024984 (E_RNA) where: Base-Base interactions energy: -104.765 where: short stacking energy: -56.165 Base-Backbone interact. energy: -0.286 local terms energy: -68.974587 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -8.297 tors. eta vs tors. theta energy: -17.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -160.408607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.408607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.408607 (E_RNA) where: Base-Base interactions energy: -96.589 where: short stacking energy: -50.680 Base-Backbone interact. energy: -0.681 local terms energy: -63.138666 where: bonds (distance) C4'-P energy: -10.758 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -13.884 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -12.639 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: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -113.342998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.342998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.342998 (E_RNA) where: Base-Base interactions energy: -59.299 where: short stacking energy: -37.029 Base-Backbone interact. energy: -0.148 local terms energy: -53.896558 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -3.933 tors. eta vs tors. theta energy: -4.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -91.466836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.466836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.466836 (E_RNA) where: Base-Base interactions energy: -32.252 where: short stacking energy: -32.252 Base-Backbone interact. energy: -0.000 local terms energy: -59.214808 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -4.580 tors. eta vs tors. theta energy: -9.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -93.539710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.539710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.539710 (E_RNA) where: Base-Base interactions energy: -49.965 where: short stacking energy: -34.134 Base-Backbone interact. energy: -0.018 local terms energy: -43.556865 where: bonds (distance) C4'-P energy: -12.124 bonds (distance) P-C4' energy: -10.784 flat angles C4'-P-C4' energy: -13.515 flat angles P-C4'-P energy: -4.785 tors. eta vs tors. theta energy: -2.348 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: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -84.372808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.372808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.372808 (E_RNA) where: Base-Base interactions energy: -43.653 where: short stacking energy: -29.549 Base-Backbone interact. energy: -0.316 local terms energy: -40.403959 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -9.270 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -6.017 tors. eta vs tors. theta energy: 1.502 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: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -72.942415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.942415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.942415 (E_RNA) where: Base-Base interactions energy: -28.062 where: short stacking energy: -26.335 Base-Backbone interact. energy: -0.173 local terms energy: -44.707275 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -9.982 flat angles P-C4'-P energy: -3.556 tors. eta vs tors. theta energy: -1.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -212.464939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.464939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.464939 (E_RNA) where: Base-Base interactions energy: -141.539 where: short stacking energy: -65.810 Base-Backbone interact. energy: -0.168 local terms energy: -70.758764 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -17.263 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: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -205.725343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.725343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.725343 (E_RNA) where: Base-Base interactions energy: -124.319 where: short stacking energy: -67.173 Base-Backbone interact. energy: -0.050 local terms energy: -81.356849 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -20.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -173.024620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.024620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.024620 (E_RNA) where: Base-Base interactions energy: -103.138 where: short stacking energy: -62.363 Base-Backbone interact. energy: -0.314 local terms energy: -69.571911 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -16.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -157.626111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.626111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.626111 (E_RNA) where: Base-Base interactions energy: -92.502 where: short stacking energy: -52.088 Base-Backbone interact. energy: 0.138 local terms energy: -65.261424 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -8.934 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -14.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -159.180584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.180584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.180584 (E_RNA) where: Base-Base interactions energy: -93.986 where: short stacking energy: -50.522 Base-Backbone interact. energy: -0.036 local terms energy: -65.157981 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -13.077 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -11.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -122.654067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.654067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.654067 (E_RNA) where: Base-Base interactions energy: -67.737 where: short stacking energy: -42.222 Base-Backbone interact. energy: -0.155 local terms energy: -54.761956 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -11.954 flat angles C4'-P-C4' energy: -11.954 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -6.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -97.938758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.938758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.938758 (E_RNA) where: Base-Base interactions energy: -37.101 where: short stacking energy: -37.101 Base-Backbone interact. energy: -0.277 local terms energy: -60.560376 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -6.777 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: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -98.436950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.436950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.436950 (E_RNA) where: Base-Base interactions energy: -48.987 where: short stacking energy: -31.135 Base-Backbone interact. energy: 0.855 local terms energy: -50.305072 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -6.552 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -3.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -80.263040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.263040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.263040 (E_RNA) where: Base-Base interactions energy: -25.857 where: short stacking energy: -26.957 Base-Backbone interact. energy: -0.010 local terms energy: -54.395827 where: bonds (distance) C4'-P energy: -11.036 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -12.372 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -7.015 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: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -82.222131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.222131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.222131 (E_RNA) where: Base-Base interactions energy: -25.502 where: short stacking energy: -25.502 Base-Backbone interact. energy: -0.003 local terms energy: -56.716416 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -11.760 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -4.855 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: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -209.891182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.891182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.891182 (E_RNA) where: Base-Base interactions energy: -137.962 where: short stacking energy: -62.838 Base-Backbone interact. energy: -0.037 local terms energy: -71.891983 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -11.042 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -17.353 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: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -203.223075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.223075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.223075 (E_RNA) where: Base-Base interactions energy: -135.070 where: short stacking energy: -59.979 Base-Backbone interact. energy: -0.197 local terms energy: -67.956453 where: bonds (distance) C4'-P energy: -10.021 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -12.319 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -15.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -173.997774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.997774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.997774 (E_RNA) where: Base-Base interactions energy: -102.066 where: short stacking energy: -52.012 Base-Backbone interact. energy: -0.034 local terms energy: -71.897848 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -14.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -160.438693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.438693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.438693 (E_RNA) where: Base-Base interactions energy: -95.124 where: short stacking energy: -47.965 Base-Backbone interact. energy: -1.171 local terms energy: -64.144369 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -9.628 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: 198 Temperature: 1.100000 Total energy: -159.774524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.774524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.774524 (E_RNA) where: Base-Base interactions energy: -93.880 where: short stacking energy: -48.069 Base-Backbone interact. energy: -0.016 local terms energy: -65.878712 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -5.667 tors. eta vs tors. theta energy: -13.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -140.572645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.572645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.572645 (E_RNA) where: Base-Base interactions energy: -80.661 where: short stacking energy: -60.113 Base-Backbone interact. energy: -0.052 local terms energy: -59.859639 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -11.711 flat angles C4'-P-C4' energy: -12.388 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -14.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -114.019381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.019381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.019381 (E_RNA) where: Base-Base interactions energy: -59.870 where: short stacking energy: -47.973 Base-Backbone interact. energy: -0.111 local terms energy: -54.037814 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -5.797 tors. eta vs tors. theta energy: -9.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -87.710097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.710097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.710097 (E_RNA) where: Base-Base interactions energy: -36.465 where: short stacking energy: -36.465 Base-Backbone interact. energy: -0.011 local terms energy: -51.234155 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -11.136 flat angles C4'-P-C4' energy: -10.795 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: -8.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -88.873027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.873027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.873027 (E_RNA) where: Base-Base interactions energy: -35.909 where: short stacking energy: -30.869 Base-Backbone interact. energy: -0.145 local terms energy: -52.818580 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -11.999 flat angles P-C4'-P energy: -7.516 tors. eta vs tors. theta energy: -5.414 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: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -71.553718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.553718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.553718 (E_RNA) where: Base-Base interactions energy: -32.629 where: short stacking energy: -28.153 Base-Backbone interact. energy: -0.142 local terms energy: -38.782667 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -13.026 flat angles C4'-P-C4' energy: -7.183 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: 3.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -213.787100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.787100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.787100 (E_RNA) where: Base-Base interactions energy: -142.135 where: short stacking energy: -64.941 Base-Backbone interact. energy: -0.064 local terms energy: -71.588665 where: bonds (distance) C4'-P energy: -9.783 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -18.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -214.205053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.205053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.205053 (E_RNA) where: Base-Base interactions energy: -139.508 where: short stacking energy: -66.801 Base-Backbone interact. energy: -0.058 local terms energy: -74.638611 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -15.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -178.882538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.882538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.882538 (E_RNA) where: Base-Base interactions energy: -109.990 where: short stacking energy: -59.846 Base-Backbone interact. energy: -0.048 local terms energy: -68.844097 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -4.232 tors. eta vs tors. theta energy: -14.417 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: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -164.971914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.971914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.971914 (E_RNA) where: Base-Base interactions energy: -98.276 where: short stacking energy: -52.804 Base-Backbone interact. energy: -0.046 local terms energy: -66.650415 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -11.615 flat angles C4'-P-C4' energy: -12.687 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -13.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -155.320965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.320965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.320965 (E_RNA) where: Base-Base interactions energy: -91.152 where: short stacking energy: -50.584 Base-Backbone interact. energy: -0.452 local terms energy: -63.716997 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -12.460 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -10.719 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: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -148.664388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.664388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.664388 (E_RNA) where: Base-Base interactions energy: -87.666 where: short stacking energy: -47.050 Base-Backbone interact. energy: -0.452 local terms energy: -60.546083 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -11.501 flat angles C4'-P-C4' energy: -11.468 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -10.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -106.526484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.526484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.526484 (E_RNA) where: Base-Base interactions energy: -52.120 where: short stacking energy: -33.170 Base-Backbone interact. energy: -0.733 local terms energy: -53.673574 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -7.596 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -5.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -82.527338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.527338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.527338 (E_RNA) where: Base-Base interactions energy: -36.470 where: short stacking energy: -36.470 Base-Backbone interact. energy: -0.103 local terms energy: -45.954352 where: bonds (distance) C4'-P energy: -10.111 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -7.531 flat angles P-C4'-P energy: -5.758 tors. eta vs tors. theta energy: -7.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -85.976612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.976612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.976612 (E_RNA) where: Base-Base interactions energy: -39.688 where: short stacking energy: -39.688 Base-Backbone interact. energy: -0.145 local terms energy: -46.143118 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -10.468 flat angles C4'-P-C4' energy: -9.851 flat angles P-C4'-P energy: -4.679 tors. eta vs tors. theta energy: -8.217 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: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -86.721321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.721321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.721321 (E_RNA) where: Base-Base interactions energy: -32.980 where: short stacking energy: -32.980 Base-Backbone interact. energy: -0.013 local terms energy: -53.728663 where: bonds (distance) C4'-P energy: -10.616 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -4.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -215.373003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.373003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.373003 (E_RNA) where: Base-Base interactions energy: -137.678 where: short stacking energy: -63.442 Base-Backbone interact. energy: -0.472 local terms energy: -77.223361 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -20.729 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: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -216.220373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.220373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.220373 (E_RNA) where: Base-Base interactions energy: -138.408 where: short stacking energy: -68.231 Base-Backbone interact. energy: -0.039 local terms energy: -77.774216 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -20.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -177.837062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.837062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.837062 (E_RNA) where: Base-Base interactions energy: -109.422 where: short stacking energy: -54.584 Base-Backbone interact. energy: 0.779 local terms energy: -69.193736 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -11.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -165.640917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.640917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.640917 (E_RNA) where: Base-Base interactions energy: -98.409 where: short stacking energy: -50.753 Base-Backbone interact. energy: -0.167 local terms energy: -67.064759 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -14.940 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -12.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -142.117643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.117643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.117643 (E_RNA) where: Base-Base interactions energy: -84.305 where: short stacking energy: -42.795 Base-Backbone interact. energy: -0.035 local terms energy: -57.777364 where: bonds (distance) C4'-P energy: -11.826 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -5.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -185.389021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.389021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.389021 (E_RNA) where: Base-Base interactions energy: -119.143 where: short stacking energy: -58.001 Base-Backbone interact. energy: -0.154 local terms energy: -66.091908 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -11.306 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -13.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -87.166652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.166652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.166652 (E_RNA) where: Base-Base interactions energy: -40.183 where: short stacking energy: -23.336 Base-Backbone interact. energy: -0.079 local terms energy: -46.904555 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -8.526 flat angles P-C4'-P energy: -6.616 tors. eta vs tors. theta energy: -1.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -78.920534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.920534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.920534 (E_RNA) where: Base-Base interactions energy: -36.331 where: short stacking energy: -28.046 Base-Backbone interact. energy: -0.135 local terms energy: -42.454089 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -11.152 flat angles C4'-P-C4' energy: -5.746 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -0.696 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: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -82.220870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.220870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.220870 (E_RNA) where: Base-Base interactions energy: -35.922 where: short stacking energy: -32.161 Base-Backbone interact. energy: -0.350 local terms energy: -45.948221 where: bonds (distance) C4'-P energy: -9.586 bonds (distance) P-C4' energy: -10.457 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -3.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -99.313427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.313427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.313427 (E_RNA) where: Base-Base interactions energy: -42.194 where: short stacking energy: -39.705 Base-Backbone interact. energy: -0.105 local terms energy: -57.014916 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -12.332 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -6.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -217.766984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.766984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.766984 (E_RNA) where: Base-Base interactions energy: -139.544 where: short stacking energy: -67.666 Base-Backbone interact. energy: -0.014 local terms energy: -78.208749 where: bonds (distance) C4'-P energy: -11.545 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -21.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -216.221621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.221621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.221621 (E_RNA) where: Base-Base interactions energy: -141.378 where: short stacking energy: -68.724 Base-Backbone interact. energy: -0.012 local terms energy: -74.831341 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -20.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -178.205923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.205923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.205923 (E_RNA) where: Base-Base interactions energy: -98.314 where: short stacking energy: -53.111 Base-Backbone interact. energy: -0.062 local terms energy: -79.830003 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -14.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -173.334795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.334795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.334795 (E_RNA) where: Base-Base interactions energy: -106.483 where: short stacking energy: -56.812 Base-Backbone interact. energy: -0.169 local terms energy: -66.683078 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -8.186 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -14.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -146.167958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.167958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.167958 (E_RNA) where: Base-Base interactions energy: -91.833 where: short stacking energy: -36.129 Base-Backbone interact. energy: -0.262 local terms energy: -54.072764 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -10.686 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -5.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -141.472981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.472981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.472981 (E_RNA) where: Base-Base interactions energy: -83.430 where: short stacking energy: -37.339 Base-Backbone interact. energy: -0.811 local terms energy: -57.231710 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -4.192 tors. eta vs tors. theta energy: -9.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -92.547740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.547740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.547740 (E_RNA) where: Base-Base interactions energy: -34.629 where: short stacking energy: -34.629 Base-Backbone interact. energy: -0.022 local terms energy: -57.896060 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -12.348 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: -6.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -79.624334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.624334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.624334 (E_RNA) where: Base-Base interactions energy: -26.998 where: short stacking energy: -25.307 Base-Backbone interact. energy: -0.140 local terms energy: -52.485723 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -10.222 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -3.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -93.059166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.059166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.059166 (E_RNA) where: Base-Base interactions energy: -29.703 where: short stacking energy: -27.539 Base-Backbone interact. energy: -1.265 local terms energy: -62.091636 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -13.411 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -6.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -84.430641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.430641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.430641 (E_RNA) where: Base-Base interactions energy: -34.306 where: short stacking energy: -29.225 Base-Backbone interact. energy: -0.184 local terms energy: -49.940431 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -11.276 flat angles C4'-P-C4' energy: -8.810 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -7.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -215.063686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.063686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.063686 (E_RNA) where: Base-Base interactions energy: -134.957 where: short stacking energy: -61.208 Base-Backbone interact. energy: -0.677 local terms energy: -79.429821 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -19.933 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: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -205.463723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.463723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.463723 (E_RNA) where: Base-Base interactions energy: -124.812 where: short stacking energy: -69.945 Base-Backbone interact. energy: 0.717 local terms energy: -81.369008 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -21.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -175.398713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.398713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.398713 (E_RNA) where: Base-Base interactions energy: -116.920 where: short stacking energy: -57.353 Base-Backbone interact. energy: -0.877 local terms energy: -57.601879 where: bonds (distance) C4'-P energy: -12.205 bonds (distance) P-C4' energy: -10.801 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -10.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -173.043753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.043753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.043753 (E_RNA) where: Base-Base interactions energy: -104.340 where: short stacking energy: -51.802 Base-Backbone interact. energy: -0.125 local terms energy: -68.578842 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -11.661 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -15.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -173.773709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.773709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.773709 (E_RNA) where: Base-Base interactions energy: -103.142 where: short stacking energy: -55.729 Base-Backbone interact. energy: -0.006 local terms energy: -70.626098 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -13.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -130.628380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.628380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.628380 (E_RNA) where: Base-Base interactions energy: -73.974 where: short stacking energy: -40.455 Base-Backbone interact. energy: -1.099 local terms energy: -55.556167 where: bonds (distance) C4'-P energy: -8.092 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -11.339 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -11.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -81.706483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.706483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.706483 (E_RNA) where: Base-Base interactions energy: -28.505 where: short stacking energy: -23.656 Base-Backbone interact. energy: 0.164 local terms energy: -53.366040 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -7.931 tors. eta vs tors. theta energy: -2.085 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: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -87.706927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.706927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.706927 (E_RNA) where: Base-Base interactions energy: -31.988 where: short stacking energy: -31.988 Base-Backbone interact. energy: -0.123 local terms energy: -55.595526 where: bonds (distance) C4'-P energy: -11.361 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -10.693 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -5.472 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: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -77.854457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.854457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.854457 (E_RNA) where: Base-Base interactions energy: -29.171 where: short stacking energy: -18.563 Base-Backbone interact. energy: 0.121 local terms energy: -48.804083 where: bonds (distance) C4'-P energy: -10.767 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -10.871 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -1.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -85.126436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.126436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.126436 (E_RNA) where: Base-Base interactions energy: -31.611 where: short stacking energy: -23.519 Base-Backbone interact. energy: -0.276 local terms energy: -53.239713 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -8.526 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: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -217.665115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.665115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.665115 (E_RNA) where: Base-Base interactions energy: -132.779 where: short stacking energy: -68.475 Base-Backbone interact. energy: -0.315 local terms energy: -84.571297 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -21.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -208.959694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.959694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.959694 (E_RNA) where: Base-Base interactions energy: -126.577 where: short stacking energy: -68.427 Base-Backbone interact. energy: -0.298 local terms energy: -82.084835 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -20.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -171.890302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.890302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.890302 (E_RNA) where: Base-Base interactions energy: -108.370 where: short stacking energy: -53.026 Base-Backbone interact. energy: -0.134 local terms energy: -63.386717 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -12.943 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -8.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -169.895394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.895394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.895394 (E_RNA) where: Base-Base interactions energy: -108.079 where: short stacking energy: -48.682 Base-Backbone interact. energy: -0.575 local terms energy: -61.241037 where: bonds (distance) C4'-P energy: -9.097 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -15.491 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: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -160.474146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.474146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.474146 (E_RNA) where: Base-Base interactions energy: -101.713 where: short stacking energy: -49.855 Base-Backbone interact. energy: -0.097 local terms energy: -58.664138 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -11.902 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -10.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -133.565190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.565190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.565190 (E_RNA) where: Base-Base interactions energy: -80.441 where: short stacking energy: -40.202 Base-Backbone interact. energy: -0.705 local terms energy: -52.419664 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -13.361 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -5.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -82.983942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.983942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.983942 (E_RNA) where: Base-Base interactions energy: -31.851 where: short stacking energy: -28.036 Base-Backbone interact. energy: 0.373 local terms energy: -51.506471 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -11.961 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -86.816241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.816241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.816241 (E_RNA) where: Base-Base interactions energy: -37.269 where: short stacking energy: -30.130 Base-Backbone interact. energy: -0.116 local terms energy: -49.431995 where: bonds (distance) C4'-P energy: -9.148 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -12.411 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -4.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -83.692338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.692338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.692338 (E_RNA) where: Base-Base interactions energy: -36.605 where: short stacking energy: -32.391 Base-Backbone interact. energy: -0.024 local terms energy: -47.063101 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -12.303 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -3.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -77.866327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.866327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.866327 (E_RNA) where: Base-Base interactions energy: -29.803 where: short stacking energy: -23.982 Base-Backbone interact. energy: 0.685 local terms energy: -48.748666 where: bonds (distance) C4'-P energy: -9.340 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -11.384 flat angles P-C4'-P energy: -1.216 tors. eta vs tors. theta energy: -8.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -213.619252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.619252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.619252 (E_RNA) where: Base-Base interactions energy: -137.691 where: short stacking energy: -69.036 Base-Backbone interact. energy: -0.000 local terms energy: -75.927891 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -19.386 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: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -207.524114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.524114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.524114 (E_RNA) where: Base-Base interactions energy: -132.630 where: short stacking energy: -67.155 Base-Backbone interact. energy: -0.349 local terms energy: -74.545597 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -18.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -196.076004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.076004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.076004 (E_RNA) where: Base-Base interactions energy: -121.871 where: short stacking energy: -68.755 Base-Backbone interact. energy: -0.016 local terms energy: -74.189074 where: bonds (distance) C4'-P energy: -11.814 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -17.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -158.924026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.924026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.924026 (E_RNA) where: Base-Base interactions energy: -97.290 where: short stacking energy: -52.272 Base-Backbone interact. energy: -0.517 local terms energy: -61.116785 where: bonds (distance) C4'-P energy: -8.399 bonds (distance) P-C4' energy: -11.210 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -12.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -174.081800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.081800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.081800 (E_RNA) where: Base-Base interactions energy: -104.879 where: short stacking energy: -53.777 Base-Backbone interact. energy: -0.551 local terms energy: -68.651355 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -13.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -152.030871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.030871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.030871 (E_RNA) where: Base-Base interactions energy: -85.212 where: short stacking energy: -48.920 Base-Backbone interact. energy: -0.188 local terms energy: -66.630837 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -13.484 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -12.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -99.110308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.110308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.110308 (E_RNA) where: Base-Base interactions energy: -40.558 where: short stacking energy: -38.571 Base-Backbone interact. energy: -0.203 local terms energy: -58.349487 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -4.366 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: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -92.558192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.558192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.558192 (E_RNA) where: Base-Base interactions energy: -32.287 where: short stacking energy: -32.197 Base-Backbone interact. energy: -0.202 local terms energy: -60.069840 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: -2.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -79.666234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.666234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.666234 (E_RNA) where: Base-Base interactions energy: -30.647 where: short stacking energy: -30.647 Base-Backbone interact. energy: -0.045 local terms energy: -48.974184 where: bonds (distance) C4'-P energy: -10.625 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -7.516 tors. eta vs tors. theta energy: -2.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -87.064344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.064344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.064344 (E_RNA) where: Base-Base interactions energy: -40.360 where: short stacking energy: -25.867 Base-Backbone interact. energy: -0.741 local terms energy: -45.962899 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -11.657 flat angles C4'-P-C4' energy: -11.787 flat angles P-C4'-P energy: -6.262 tors. eta vs tors. theta energy: -3.975 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: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -212.922221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.922221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.922221 (E_RNA) where: Base-Base interactions energy: -138.616 where: short stacking energy: -66.571 Base-Backbone interact. energy: -0.001 local terms energy: -74.305511 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -4.207 tors. eta vs tors. theta energy: -22.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -195.709373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.709373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.709373 (E_RNA) where: Base-Base interactions energy: -127.628 where: short stacking energy: -65.146 Base-Backbone interact. energy: -1.948 local terms energy: -66.132759 where: bonds (distance) C4'-P energy: -11.270 bonds (distance) P-C4' energy: -13.561 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -13.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -194.641774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.641774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.641774 (E_RNA) where: Base-Base interactions energy: -118.230 where: short stacking energy: -72.722 Base-Backbone interact. energy: -0.039 local terms energy: -76.373296 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -8.297 tors. eta vs tors. theta energy: -18.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -172.637026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.637026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.637026 (E_RNA) where: Base-Base interactions energy: -103.490 where: short stacking energy: -48.603 Base-Backbone interact. energy: -0.159 local terms energy: -68.987777 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -11.034 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -11.536 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: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -144.866046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.866046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.866046 (E_RNA) where: Base-Base interactions energy: -86.226 where: short stacking energy: -48.208 Base-Backbone interact. energy: -0.432 local terms energy: -58.208724 where: bonds (distance) C4'-P energy: -9.454 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -8.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -155.857226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.857226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.857226 (E_RNA) where: Base-Base interactions energy: -86.176 where: short stacking energy: -49.862 Base-Backbone interact. energy: 0.236 local terms energy: -69.916859 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -12.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -88.691307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.691307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.691307 (E_RNA) where: Base-Base interactions energy: -31.546 where: short stacking energy: -28.223 Base-Backbone interact. energy: -0.029 local terms energy: -57.116387 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -3.155 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: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -103.769382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.769382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.769382 (E_RNA) where: Base-Base interactions energy: -47.088 where: short stacking energy: -44.806 Base-Backbone interact. energy: -1.054 local terms energy: -55.626977 where: bonds (distance) C4'-P energy: -10.625 bonds (distance) P-C4' energy: -12.938 flat angles C4'-P-C4' energy: -12.848 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -9.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -96.986850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.986850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.986850 (E_RNA) where: Base-Base interactions energy: -35.756 where: short stacking energy: -30.456 Base-Backbone interact. energy: -0.506 local terms energy: -60.724751 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -1.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -77.242337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.242337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.242337 (E_RNA) where: Base-Base interactions energy: -32.556 where: short stacking energy: -25.357 Base-Backbone interact. energy: -0.154 local terms energy: -44.532630 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -15.295 flat angles C4'-P-C4' energy: -11.590 flat angles P-C4'-P energy: -2.164 tors. eta vs tors. theta energy: -2.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -208.559524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.559524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.559524 (E_RNA) where: Base-Base interactions energy: -136.288 where: short stacking energy: -63.450 Base-Backbone interact. energy: -0.141 local terms energy: -72.130898 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -15.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -208.427402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.427402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.427402 (E_RNA) where: Base-Base interactions energy: -130.621 where: short stacking energy: -59.101 Base-Backbone interact. energy: -0.001 local terms energy: -77.805969 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -19.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -186.989438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.989438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.989438 (E_RNA) where: Base-Base interactions energy: -112.457 where: short stacking energy: -60.135 Base-Backbone interact. energy: -0.644 local terms energy: -73.888698 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -18.940 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: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -175.092146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.092146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.092146 (E_RNA) where: Base-Base interactions energy: -105.301 where: short stacking energy: -60.251 Base-Backbone interact. energy: -0.099 local terms energy: -69.692146 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -16.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -171.247673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.247673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.247673 (E_RNA) where: Base-Base interactions energy: -105.090 where: short stacking energy: -64.483 Base-Backbone interact. energy: -0.353 local terms energy: -65.804840 where: bonds (distance) C4'-P energy: -10.923 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -11.346 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -17.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -144.710644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.710644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.710644 (E_RNA) where: Base-Base interactions energy: -85.798 where: short stacking energy: -39.612 Base-Backbone interact. energy: -0.665 local terms energy: -58.247147 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -7.049 tors. eta vs tors. theta energy: -6.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -93.144063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.144063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.144063 (E_RNA) where: Base-Base interactions energy: -39.427 where: short stacking energy: -29.798 Base-Backbone interact. energy: -0.043 local terms energy: -53.674479 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -13.319 flat angles C4'-P-C4' energy: -13.179 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -4.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -88.270184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.270184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.270184 (E_RNA) where: Base-Base interactions energy: -32.073 where: short stacking energy: -31.021 Base-Backbone interact. energy: -0.064 local terms energy: -56.132527 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -13.848 flat angles C4'-P-C4' energy: -11.500 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -4.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -94.109624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.109624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.109624 (E_RNA) where: Base-Base interactions energy: -38.809 where: short stacking energy: -38.613 Base-Backbone interact. energy: -0.053 local terms energy: -55.247328 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -11.175 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -3.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -82.813523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.813523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.813523 (E_RNA) where: Base-Base interactions energy: -28.511 where: short stacking energy: -27.850 Base-Backbone interact. energy: -0.445 local terms energy: -53.856940 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -9.594 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -5.266 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: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -221.211456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.211456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.211456 (E_RNA) where: Base-Base interactions energy: -136.079 where: short stacking energy: -72.573 Base-Backbone interact. energy: -0.625 local terms energy: -84.507238 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -14.067 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: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -205.704603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.704603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.704603 (E_RNA) where: Base-Base interactions energy: -129.131 where: short stacking energy: -68.587 Base-Backbone interact. energy: -0.010 local terms energy: -76.563967 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -13.143 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -23.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -169.089877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.089877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.089877 (E_RNA) where: Base-Base interactions energy: -96.294 where: short stacking energy: -59.284 Base-Backbone interact. energy: -0.001 local terms energy: -72.794011 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -13.974 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -16.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -188.486602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.486602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.486602 (E_RNA) where: Base-Base interactions energy: -119.484 where: short stacking energy: -68.802 Base-Backbone interact. energy: -0.028 local terms energy: -68.974244 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -12.347 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -17.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -163.395746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.395746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.395746 (E_RNA) where: Base-Base interactions energy: -105.240 where: short stacking energy: -58.736 Base-Backbone interact. energy: -0.496 local terms energy: -57.660162 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -11.511 flat angles C4'-P-C4' energy: -10.117 flat angles P-C4'-P energy: -5.993 tors. eta vs tors. theta energy: -13.342 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: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -143.030283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.030283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.030283 (E_RNA) where: Base-Base interactions energy: -91.389 where: short stacking energy: -42.593 Base-Backbone interact. energy: -0.282 local terms energy: -51.358906 where: bonds (distance) C4'-P energy: -9.478 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -4.786 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: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -90.360024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.360024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.360024 (E_RNA) where: Base-Base interactions energy: -37.526 where: short stacking energy: -35.173 Base-Backbone interact. energy: -0.217 local terms energy: -52.617258 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -8.813 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -2.537 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: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -84.704510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.704510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.704510 (E_RNA) where: Base-Base interactions energy: -45.098 where: short stacking energy: -20.710 Base-Backbone interact. energy: -0.129 local terms energy: -39.477385 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -11.569 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -2.925 tors. eta vs tors. theta energy: 3.662 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: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -86.377959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.377959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.377959 (E_RNA) where: Base-Base interactions energy: -32.351 where: short stacking energy: -29.514 Base-Backbone interact. energy: -0.021 local terms energy: -54.005507 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -11.845 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -5.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -81.356503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.356503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.356503 (E_RNA) where: Base-Base interactions energy: -34.347 where: short stacking energy: -26.489 Base-Backbone interact. energy: -0.282 local terms energy: -46.727572 where: bonds (distance) C4'-P energy: -10.517 bonds (distance) P-C4' energy: -11.658 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -0.539 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: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -216.997288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.997288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.997288 (E_RNA) where: Base-Base interactions energy: -138.278 where: short stacking energy: -67.681 Base-Backbone interact. energy: -0.836 local terms energy: -77.883322 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -12.906 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -17.939 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: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -205.435486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.435486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.435486 (E_RNA) where: Base-Base interactions energy: -130.659 where: short stacking energy: -75.799 Base-Backbone interact. energy: -0.015 local terms energy: -74.762214 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -13.234 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -19.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -171.650833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.650833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.650833 (E_RNA) where: Base-Base interactions energy: -108.093 where: short stacking energy: -57.107 Base-Backbone interact. energy: -0.650 local terms energy: -62.908206 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: -10.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -184.999812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.999812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.999812 (E_RNA) where: Base-Base interactions energy: -119.509 where: short stacking energy: -69.650 Base-Backbone interact. energy: -0.024 local terms energy: -65.466356 where: bonds (distance) C4'-P energy: -9.280 bonds (distance) P-C4' energy: -11.908 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -10.049 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: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -175.952869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.952869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.952869 (E_RNA) where: Base-Base interactions energy: -109.915 where: short stacking energy: -65.456 Base-Backbone interact. energy: -0.100 local terms energy: -65.937073 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -4.638 tors. eta vs tors. theta energy: -16.252 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: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -115.775685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.775685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.775685 (E_RNA) where: Base-Base interactions energy: -57.799 where: short stacking energy: -40.280 Base-Backbone interact. energy: 0.114 local terms energy: -58.090782 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -8.505 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: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -94.858006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.858006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.858006 (E_RNA) where: Base-Base interactions energy: -43.090 where: short stacking energy: -36.340 Base-Backbone interact. energy: -1.091 local terms energy: -50.677121 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -8.775 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: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -108.603937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.603937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.603937 (E_RNA) where: Base-Base interactions energy: -53.897 where: short stacking energy: -43.454 Base-Backbone interact. energy: -0.164 local terms energy: -54.542880 where: bonds (distance) C4'-P energy: -7.547 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -13.224 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -8.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -79.051824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.051824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.051824 (E_RNA) where: Base-Base interactions energy: -29.266 where: short stacking energy: -28.485 Base-Backbone interact. energy: 0.059 local terms energy: -49.844011 where: bonds (distance) C4'-P energy: -11.795 bonds (distance) P-C4' energy: -8.796 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -4.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -76.945850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.945850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.945850 (E_RNA) where: Base-Base interactions energy: -29.214 where: short stacking energy: -19.349 Base-Backbone interact. energy: -0.728 local terms energy: -47.003910 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -3.137 tors. eta vs tors. theta energy: 1.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -213.020672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.020672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.020672 (E_RNA) where: Base-Base interactions energy: -136.697 where: short stacking energy: -66.631 Base-Backbone interact. energy: 0.390 local terms energy: -76.714332 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -18.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -212.111794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.111794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.111794 (E_RNA) where: Base-Base interactions energy: -130.717 where: short stacking energy: -74.235 Base-Backbone interact. energy: -0.430 local terms energy: -80.964044 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -20.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -178.534840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.534840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.534840 (E_RNA) where: Base-Base interactions energy: -105.551 where: short stacking energy: -61.431 Base-Backbone interact. energy: -0.023 local terms energy: -72.960761 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -14.449 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -16.361 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: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -180.872903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.872903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.872903 (E_RNA) where: Base-Base interactions energy: -116.038 where: short stacking energy: -62.926 Base-Backbone interact. energy: -0.056 local terms energy: -64.778660 where: bonds (distance) C4'-P energy: -11.451 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -7.104 tors. eta vs tors. theta energy: -15.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -163.359215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.359215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.359215 (E_RNA) where: Base-Base interactions energy: -102.257 where: short stacking energy: -49.320 Base-Backbone interact. energy: -0.106 local terms energy: -60.995519 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -14.128 flat angles P-C4'-P energy: -4.802 tors. eta vs tors. theta energy: -13.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -102.706849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.706849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.706849 (E_RNA) where: Base-Base interactions energy: -46.662 where: short stacking energy: -45.125 Base-Backbone interact. energy: -0.118 local terms energy: -55.926278 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -13.228 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -3.958 tors. eta vs tors. theta energy: -11.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -97.420766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.420766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.420766 (E_RNA) where: Base-Base interactions energy: -41.472 where: short stacking energy: -29.497 Base-Backbone interact. energy: -0.450 local terms energy: -55.499443 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -5.286 tors. eta vs tors. theta energy: -4.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -88.202382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.202382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.202382 (E_RNA) where: Base-Base interactions energy: -31.534 where: short stacking energy: -28.940 Base-Backbone interact. energy: -0.217 local terms energy: -56.451050 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -2.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -78.457261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.457261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.457261 (E_RNA) where: Base-Base interactions energy: -31.735 where: short stacking energy: -31.508 Base-Backbone interact. energy: -0.097 local terms energy: -46.624990 where: bonds (distance) C4'-P energy: -7.701 bonds (distance) P-C4' energy: -10.939 flat angles C4'-P-C4' energy: -12.720 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -6.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -83.020923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.020923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.020923 (E_RNA) where: Base-Base interactions energy: -40.602 where: short stacking energy: -24.294 Base-Backbone interact. energy: -0.401 local terms energy: -42.017626 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -10.583 flat angles C4'-P-C4' energy: -11.118 flat angles P-C4'-P energy: -5.252 tors. eta vs tors. theta energy: -1.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -197.906620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.906620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.906620 (E_RNA) where: Base-Base interactions energy: -120.572 where: short stacking energy: -60.341 Base-Backbone interact. energy: -0.167 local terms energy: -77.167759 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -16.826 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: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -208.241476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.241476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.241476 (E_RNA) where: Base-Base interactions energy: -132.620 where: short stacking energy: -62.551 Base-Backbone interact. energy: -0.301 local terms energy: -75.320909 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -18.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -177.803596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.803596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.803596 (E_RNA) where: Base-Base interactions energy: -106.594 where: short stacking energy: -59.783 Base-Backbone interact. energy: -0.218 local terms energy: -70.992029 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -16.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -189.517027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.517027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.517027 (E_RNA) where: Base-Base interactions energy: -110.092 where: short stacking energy: -69.650 Base-Backbone interact. energy: -1.433 local terms energy: -77.992129 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -20.247 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: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -166.932979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.932979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.932979 (E_RNA) where: Base-Base interactions energy: -104.615 where: short stacking energy: -62.760 Base-Backbone interact. energy: -0.100 local terms energy: -62.217739 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -9.775 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -13.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -94.211676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.211676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.211676 (E_RNA) where: Base-Base interactions energy: -49.147 where: short stacking energy: -31.125 Base-Backbone interact. energy: -0.376 local terms energy: -44.688575 where: bonds (distance) C4'-P energy: -10.803 bonds (distance) P-C4' energy: -12.599 flat angles C4'-P-C4' energy: -13.496 flat angles P-C4'-P energy: -5.267 tors. eta vs tors. theta energy: -2.523 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: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -88.899804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.899804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.899804 (E_RNA) where: Base-Base interactions energy: -39.346 where: short stacking energy: -30.735 Base-Backbone interact. energy: -0.079 local terms energy: -49.475310 where: bonds (distance) C4'-P energy: -11.445 bonds (distance) P-C4' energy: -11.187 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -4.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -110.771803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.771803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.771803 (E_RNA) where: Base-Base interactions energy: -64.404 where: short stacking energy: -33.875 Base-Backbone interact. energy: -0.328 local terms energy: -46.040228 where: bonds (distance) C4'-P energy: -11.787 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -12.615 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: 1.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -107.279637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.279637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.279637 (E_RNA) where: Base-Base interactions energy: -54.409 where: short stacking energy: -40.818 Base-Backbone interact. energy: -0.031 local terms energy: -52.840562 where: bonds (distance) C4'-P energy: -9.775 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -9.313 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -10.024 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: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -75.273732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.273732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.273732 (E_RNA) where: Base-Base interactions energy: -27.194 where: short stacking energy: -23.219 Base-Backbone interact. energy: -0.129 local terms energy: -47.950517 where: bonds (distance) C4'-P energy: -10.919 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -12.273 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -2.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -212.679450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.679450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.679450 (E_RNA) where: Base-Base interactions energy: -135.173 where: short stacking energy: -75.429 Base-Backbone interact. energy: -0.069 local terms energy: -77.437640 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -19.095 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: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -214.761095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.761095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.761095 (E_RNA) where: Base-Base interactions energy: -131.113 where: short stacking energy: -69.679 Base-Backbone interact. energy: -1.214 local terms energy: -82.434721 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -193.511229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.511229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.511229 (E_RNA) where: Base-Base interactions energy: -120.657 where: short stacking energy: -63.810 Base-Backbone interact. energy: -0.211 local terms energy: -72.644005 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -7.065 tors. eta vs tors. theta energy: -18.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -166.746424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.746424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.746424 (E_RNA) where: Base-Base interactions energy: -102.432 where: short stacking energy: -57.059 Base-Backbone interact. energy: -0.013 local terms energy: -64.301053 where: bonds (distance) C4'-P energy: -8.794 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -12.744 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: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -162.661442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.661442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.661442 (E_RNA) where: Base-Base interactions energy: -102.020 where: short stacking energy: -47.041 Base-Backbone interact. energy: -0.600 local terms energy: -60.041918 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -12.361 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -7.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -134.139020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.139020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.139020 (E_RNA) where: Base-Base interactions energy: -73.787 where: short stacking energy: -43.059 Base-Backbone interact. energy: -0.158 local terms energy: -60.193845 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -13.657 flat angles C4'-P-C4' energy: -12.288 flat angles P-C4'-P energy: -6.229 tors. eta vs tors. theta energy: -13.434 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: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -89.749874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.749874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.749874 (E_RNA) where: Base-Base interactions energy: -34.105 where: short stacking energy: -35.005 Base-Backbone interact. energy: -0.886 local terms energy: -54.759261 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -11.930 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -6.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -81.334760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.334760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.334760 (E_RNA) where: Base-Base interactions energy: -33.822 where: short stacking energy: -33.822 Base-Backbone interact. energy: -0.541 local terms energy: -46.971799 where: bonds (distance) C4'-P energy: -8.277 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -11.791 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -4.486 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: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -87.905053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.905053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.905053 (E_RNA) where: Base-Base interactions energy: -40.174 where: short stacking energy: -27.702 Base-Backbone interact. energy: -0.196 local terms energy: -47.535586 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -12.807 flat angles P-C4'-P energy: -8.233 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: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -79.990052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.990052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.990052 (E_RNA) where: Base-Base interactions energy: -39.326 where: short stacking energy: -29.486 Base-Backbone interact. energy: -0.114 local terms energy: -40.549593 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -12.329 flat angles C4'-P-C4' energy: -8.639 flat angles P-C4'-P energy: -4.555 tors. eta vs tors. theta energy: -0.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -220.370989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.370989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.370989 (E_RNA) where: Base-Base interactions energy: -138.590 where: short stacking energy: -67.079 Base-Backbone interact. energy: -0.155 local terms energy: -81.626062 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -12.147 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: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -206.727557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.727557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.727557 (E_RNA) where: Base-Base interactions energy: -133.812 where: short stacking energy: -69.812 Base-Backbone interact. energy: -0.018 local terms energy: -72.897213 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -19.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -177.392828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.392828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.392828 (E_RNA) where: Base-Base interactions energy: -107.233 where: short stacking energy: -60.236 Base-Backbone interact. energy: -0.013 local terms energy: -70.147265 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -13.201 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -16.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -170.657674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.657674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.657674 (E_RNA) where: Base-Base interactions energy: -101.315 where: short stacking energy: -49.650 Base-Backbone interact. energy: -0.316 local terms energy: -69.026156 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -12.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -149.315729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.315729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.315729 (E_RNA) where: Base-Base interactions energy: -93.887 where: short stacking energy: -49.563 Base-Backbone interact. energy: -0.214 local terms energy: -55.215040 where: bonds (distance) C4'-P energy: -11.788 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -11.436 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: -9.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -150.502589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.502589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.502589 (E_RNA) where: Base-Base interactions energy: -87.497 where: short stacking energy: -47.754 Base-Backbone interact. energy: -0.201 local terms energy: -62.804848 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -8.243 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -9.189 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: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -91.808791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.808791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.808791 (E_RNA) where: Base-Base interactions energy: -38.449 where: short stacking energy: -38.449 Base-Backbone interact. energy: 1.336 local terms energy: -54.696406 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -11.813 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -6.742 tors. eta vs tors. theta energy: -8.986 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: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -86.698299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.698299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.698299 (E_RNA) where: Base-Base interactions energy: -36.309 where: short stacking energy: -33.727 Base-Backbone interact. energy: -0.190 local terms energy: -50.199705 where: bonds (distance) C4'-P energy: -11.358 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -11.996 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -6.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -77.834257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.834257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.834257 (E_RNA) where: Base-Base interactions energy: -26.202 where: short stacking energy: -26.202 Base-Backbone interact. energy: -0.004 local terms energy: -51.628121 where: bonds (distance) C4'-P energy: -8.696 bonds (distance) P-C4' energy: -12.526 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -8.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -79.170533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.170533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.170533 (E_RNA) where: Base-Base interactions energy: -24.674 where: short stacking energy: -24.674 Base-Backbone interact. energy: -0.391 local terms energy: -54.106012 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -11.786 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -5.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -222.658717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.658717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.658717 (E_RNA) where: Base-Base interactions energy: -141.586 where: short stacking energy: -70.008 Base-Backbone interact. energy: -0.167 local terms energy: -80.905861 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -22.622 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: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -207.332806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.332806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.332806 (E_RNA) where: Base-Base interactions energy: -130.935 where: short stacking energy: -68.422 Base-Backbone interact. energy: -0.510 local terms energy: -75.887685 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -20.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -165.478992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.478992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.478992 (E_RNA) where: Base-Base interactions energy: -94.684 where: short stacking energy: -49.529 Base-Backbone interact. energy: -1.082 local terms energy: -69.712695 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -12.389 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -16.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -174.292990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.292990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.292990 (E_RNA) where: Base-Base interactions energy: -111.247 where: short stacking energy: -61.876 Base-Backbone interact. energy: -0.135 local terms energy: -62.911809 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -10.803 flat angles C4'-P-C4' energy: -11.929 flat angles P-C4'-P energy: -9.765 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: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -166.184985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.184985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.184985 (E_RNA) where: Base-Base interactions energy: -95.784 where: short stacking energy: -55.706 Base-Backbone interact. energy: -0.047 local terms energy: -70.354440 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -12.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -149.752639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.752639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.752639 (E_RNA) where: Base-Base interactions energy: -85.777 where: short stacking energy: -55.250 Base-Backbone interact. energy: -0.534 local terms energy: -63.442075 where: bonds (distance) C4'-P energy: -12.531 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -12.140 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -12.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -88.446719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.446719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.446719 (E_RNA) where: Base-Base interactions energy: -26.828 where: short stacking energy: -26.828 Base-Backbone interact. energy: -0.058 local terms energy: -61.560099 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -5.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -88.587293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.587293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.587293 (E_RNA) where: Base-Base interactions energy: -48.220 where: short stacking energy: -32.554 Base-Backbone interact. energy: -0.231 local terms energy: -40.135869 where: bonds (distance) C4'-P energy: -11.850 bonds (distance) P-C4' energy: -14.302 flat angles C4'-P-C4' energy: -5.716 flat angles P-C4'-P energy: -5.862 tors. eta vs tors. theta energy: -2.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -89.210324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.210324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.210324 (E_RNA) where: Base-Base interactions energy: -48.513 where: short stacking energy: -36.818 Base-Backbone interact. energy: -0.093 local terms energy: -40.603795 where: bonds (distance) C4'-P energy: -9.897 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: 0.251 tors. eta vs tors. theta energy: -4.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -80.428963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.428963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.428963 (E_RNA) where: Base-Base interactions energy: -22.900 where: short stacking energy: -22.900 Base-Backbone interact. energy: -0.015 local terms energy: -57.513766 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: 1.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -214.717561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.717561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.717561 (E_RNA) where: Base-Base interactions energy: -139.030 where: short stacking energy: -71.710 Base-Backbone interact. energy: -0.253 local terms energy: -75.434126 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -13.208 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -20.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -218.062528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.062528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.062528 (E_RNA) where: Base-Base interactions energy: -140.663 where: short stacking energy: -73.524 Base-Backbone interact. energy: -0.001 local terms energy: -77.398406 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -17.330 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: 214 Temperature: 1.000000 Total energy: -179.812224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.812224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.812224 (E_RNA) where: Base-Base interactions energy: -108.077 where: short stacking energy: -64.757 Base-Backbone interact. energy: -0.155 local terms energy: -71.580961 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -17.810 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: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -169.903709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.903709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.903709 (E_RNA) where: Base-Base interactions energy: -102.882 where: short stacking energy: -52.440 Base-Backbone interact. energy: -0.354 local terms energy: -66.667589 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -14.170 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -12.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -154.519671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.519671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.519671 (E_RNA) where: Base-Base interactions energy: -94.360 where: short stacking energy: -37.528 Base-Backbone interact. energy: -1.191 local terms energy: -58.969041 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -11.077 flat angles P-C4'-P energy: -5.967 tors. eta vs tors. theta energy: -12.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -154.910416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.910416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.910416 (E_RNA) where: Base-Base interactions energy: -101.104 where: short stacking energy: -44.207 Base-Backbone interact. energy: -0.140 local terms energy: -53.666634 where: bonds (distance) C4'-P energy: -11.321 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -9.506 flat angles P-C4'-P energy: -6.406 tors. eta vs tors. theta energy: -9.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -122.081833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.081833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.081833 (E_RNA) where: Base-Base interactions energy: -59.105 where: short stacking energy: -39.896 Base-Backbone interact. energy: -0.006 local terms energy: -62.971130 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -3.713 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: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -84.032863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.032863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.032863 (E_RNA) where: Base-Base interactions energy: -36.376 where: short stacking energy: -25.292 Base-Backbone interact. energy: -0.003 local terms energy: -47.653761 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -10.690 flat angles C4'-P-C4' energy: -10.359 flat angles P-C4'-P energy: -4.559 tors. eta vs tors. theta energy: -7.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -88.913712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.913712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.913712 (E_RNA) where: Base-Base interactions energy: -35.902 where: short stacking energy: -29.467 Base-Backbone interact. energy: -0.563 local terms energy: -52.449228 where: bonds (distance) C4'-P energy: -13.664 bonds (distance) P-C4' energy: -11.957 flat angles C4'-P-C4' energy: -11.305 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -4.058 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: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -84.368325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.368325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.368325 (E_RNA) where: Base-Base interactions energy: -33.501 where: short stacking energy: -33.501 Base-Backbone interact. energy: 1.555 local terms energy: -52.422564 where: bonds (distance) C4'-P energy: -10.646 bonds (distance) P-C4' energy: -10.274 flat angles C4'-P-C4' energy: -11.850 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -8.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -214.054919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.054919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.054919 (E_RNA) where: Base-Base interactions energy: -137.823 where: short stacking energy: -67.065 Base-Backbone interact. energy: -0.623 local terms energy: -75.609192 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -18.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -217.653062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.653062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.653062 (E_RNA) where: Base-Base interactions energy: -141.940 where: short stacking energy: -75.172 Base-Backbone interact. energy: -0.046 local terms energy: -75.666305 where: bonds (distance) C4'-P energy: -11.640 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -21.028 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: 215 Temperature: 1.000000 Total energy: -169.070938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.070938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.070938 (E_RNA) where: Base-Base interactions energy: -100.646 where: short stacking energy: -55.057 Base-Backbone interact. energy: 2.592 local terms energy: -71.016730 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -13.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -170.756946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.756946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.756946 (E_RNA) where: Base-Base interactions energy: -100.383 where: short stacking energy: -40.179 Base-Backbone interact. energy: -0.152 local terms energy: -70.221957 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -12.194 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -12.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -159.368434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.368434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.368434 (E_RNA) where: Base-Base interactions energy: -92.474 where: short stacking energy: -57.796 Base-Backbone interact. energy: 0.676 local terms energy: -67.570474 where: bonds (distance) C4'-P energy: -10.914 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -14.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -141.270054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.270054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.270054 (E_RNA) where: Base-Base interactions energy: -85.515 where: short stacking energy: -49.085 Base-Backbone interact. energy: -0.269 local terms energy: -55.486366 where: bonds (distance) C4'-P energy: -10.375 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -6.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -86.611375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.611375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.611375 (E_RNA) where: Base-Base interactions energy: -45.123 where: short stacking energy: -39.932 Base-Backbone interact. energy: -0.237 local terms energy: -41.250887 where: bonds (distance) C4'-P energy: -7.396 bonds (distance) P-C4' energy: -10.826 flat angles C4'-P-C4' energy: -8.660 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -6.821 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: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -80.033998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.033998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.033998 (E_RNA) where: Base-Base interactions energy: -26.264 where: short stacking energy: -21.103 Base-Backbone interact. energy: -0.084 local terms energy: -53.685984 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -11.595 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: 4.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -84.703254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.703254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.703254 (E_RNA) where: Base-Base interactions energy: -33.649 where: short stacking energy: -33.649 Base-Backbone interact. energy: -0.081 local terms energy: -50.973844 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -7.868 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -2.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -80.213389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.213389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.213389 (E_RNA) where: Base-Base interactions energy: -29.361 where: short stacking energy: -27.037 Base-Backbone interact. energy: 0.250 local terms energy: -51.102959 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -11.257 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -0.466 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: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -221.441145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.441145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.441145 (E_RNA) where: Base-Base interactions energy: -139.547 where: short stacking energy: -68.067 Base-Backbone interact. energy: -0.011 local terms energy: -81.883991 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -22.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -212.159350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.159350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.159350 (E_RNA) where: Base-Base interactions energy: -137.933 where: short stacking energy: -67.705 Base-Backbone interact. energy: -0.001 local terms energy: -74.226287 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -13.599 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -18.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -165.661234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.661234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.661234 (E_RNA) where: Base-Base interactions energy: -104.793 where: short stacking energy: -38.966 Base-Backbone interact. energy: -0.300 local terms energy: -60.567528 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -161.174740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.174740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.174740 (E_RNA) where: Base-Base interactions energy: -94.092 where: short stacking energy: -50.102 Base-Backbone interact. energy: -0.405 local terms energy: -66.677363 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -13.468 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -12.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -160.958677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.958677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.958677 (E_RNA) where: Base-Base interactions energy: -96.366 where: short stacking energy: -52.507 Base-Backbone interact. energy: -0.082 local terms energy: -64.510618 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -14.301 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -10.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -123.066603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.066603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.066603 (E_RNA) where: Base-Base interactions energy: -64.670 where: short stacking energy: -37.230 Base-Backbone interact. energy: -0.408 local terms energy: -57.988767 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -13.678 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -7.776 tors. eta vs tors. theta energy: -4.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -99.392904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.392904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.392904 (E_RNA) where: Base-Base interactions energy: -39.897 where: short stacking energy: -34.017 Base-Backbone interact. energy: -0.313 local terms energy: -59.182909 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -6.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -93.106175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.106175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.106175 (E_RNA) where: Base-Base interactions energy: -38.766 where: short stacking energy: -31.216 Base-Backbone interact. energy: -0.058 local terms energy: -54.281614 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -3.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -85.130424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.130424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.130424 (E_RNA) where: Base-Base interactions energy: -31.529 where: short stacking energy: -31.529 Base-Backbone interact. energy: 1.587 local terms energy: -55.188741 where: bonds (distance) C4'-P energy: -11.672 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -12.014 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -3.761 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: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -76.136077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.136077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.136077 (E_RNA) where: Base-Base interactions energy: -30.490 where: short stacking energy: -27.762 Base-Backbone interact. energy: -0.179 local terms energy: -45.467262 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -8.560 flat angles P-C4'-P energy: -6.485 tors. eta vs tors. theta energy: -4.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -201.580180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.580180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.580180 (E_RNA) where: Base-Base interactions energy: -127.010 where: short stacking energy: -69.220 Base-Backbone interact. energy: -0.220 local terms energy: -74.350043 where: bonds (distance) C4'-P energy: -12.005 bonds (distance) P-C4' energy: -12.888 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -21.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -207.626042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.626042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.626042 (E_RNA) where: Base-Base interactions energy: -135.799 where: short stacking energy: -66.856 Base-Backbone interact. energy: -0.005 local terms energy: -71.821898 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -11.307 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -19.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -194.974302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.974302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.974302 (E_RNA) where: Base-Base interactions energy: -123.948 where: short stacking energy: -64.222 Base-Backbone interact. energy: -0.012 local terms energy: -71.014707 where: bonds (distance) C4'-P energy: -10.616 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -13.284 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -19.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -164.447074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.447074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.447074 (E_RNA) where: Base-Base interactions energy: -97.424 where: short stacking energy: -52.987 Base-Backbone interact. energy: -0.028 local terms energy: -66.994856 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -11.628 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -14.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -159.471288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.471288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.471288 (E_RNA) where: Base-Base interactions energy: -91.560 where: short stacking energy: -55.510 Base-Backbone interact. energy: -0.202 local terms energy: -67.709704 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -12.742 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -13.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -138.449900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.449900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.449900 (E_RNA) where: Base-Base interactions energy: -79.331 where: short stacking energy: -40.220 Base-Backbone interact. energy: -0.128 local terms energy: -58.990867 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -4.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -94.420549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.420549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.420549 (E_RNA) where: Base-Base interactions energy: -38.748 where: short stacking energy: -38.748 Base-Backbone interact. energy: -0.214 local terms energy: -55.458588 where: bonds (distance) C4'-P energy: -10.073 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -3.840 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: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -89.426904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.426904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.426904 (E_RNA) where: Base-Base interactions energy: -36.085 where: short stacking energy: -26.146 Base-Backbone interact. energy: -0.112 local terms energy: -53.230533 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -11.283 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -2.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -85.154409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.154409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.154409 (E_RNA) where: Base-Base interactions energy: -32.598 where: short stacking energy: -32.598 Base-Backbone interact. energy: -0.242 local terms energy: -52.314351 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -10.126 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: 0.310 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: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -78.740358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.740358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.740358 (E_RNA) where: Base-Base interactions energy: -28.047 where: short stacking energy: -28.047 Base-Backbone interact. energy: -0.187 local terms energy: -50.506880 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -10.353 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -3.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -216.291541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.291541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.291541 (E_RNA) where: Base-Base interactions energy: -135.252 where: short stacking energy: -62.459 Base-Backbone interact. energy: -0.758 local terms energy: -80.281534 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -21.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -202.401319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.401319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.401319 (E_RNA) where: Base-Base interactions energy: -137.130 where: short stacking energy: -60.624 Base-Backbone interact. energy: -0.100 local terms energy: -65.170597 where: bonds (distance) C4'-P energy: -10.742 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -13.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -185.144707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.144707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.144707 (E_RNA) where: Base-Base interactions energy: -117.553 where: short stacking energy: -60.824 Base-Backbone interact. energy: -0.171 local terms energy: -67.419976 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -12.856 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -16.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -168.422413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.422413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.422413 (E_RNA) where: Base-Base interactions energy: -104.395 where: short stacking energy: -57.981 Base-Backbone interact. energy: -0.044 local terms energy: -63.983293 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -12.391 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -9.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -178.641978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.641978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.641978 (E_RNA) where: Base-Base interactions energy: -115.555 where: short stacking energy: -47.608 Base-Backbone interact. energy: -0.181 local terms energy: -62.906090 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -9.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -147.987438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.987438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.987438 (E_RNA) where: Base-Base interactions energy: -94.906 where: short stacking energy: -42.195 Base-Backbone interact. energy: -0.993 local terms energy: -52.089130 where: bonds (distance) C4'-P energy: -10.711 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -11.236 flat angles P-C4'-P energy: -4.630 tors. eta vs tors. theta energy: -10.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -88.964792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.964792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.964792 (E_RNA) where: Base-Base interactions energy: -30.731 where: short stacking energy: -30.731 Base-Backbone interact. energy: -0.053 local terms energy: -58.181145 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -4.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -86.861678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.861678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.861678 (E_RNA) where: Base-Base interactions energy: -35.353 where: short stacking energy: -29.732 Base-Backbone interact. energy: 1.073 local terms energy: -52.581497 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -13.258 flat angles C4'-P-C4' energy: -11.740 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -2.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -79.095330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.095330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.095330 (E_RNA) where: Base-Base interactions energy: -29.566 where: short stacking energy: -28.425 Base-Backbone interact. energy: -0.509 local terms energy: -49.020949 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -11.580 flat angles P-C4'-P energy: -6.883 tors. eta vs tors. theta energy: -0.828 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: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -73.496269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.496269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.496269 (E_RNA) where: Base-Base interactions energy: -15.427 where: short stacking energy: -13.249 Base-Backbone interact. energy: -0.278 local terms energy: -57.790747 where: bonds (distance) C4'-P energy: -11.684 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -0.787 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: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -218.433962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.433962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.433962 (E_RNA) where: Base-Base interactions energy: -135.887 where: short stacking energy: -73.484 Base-Backbone interact. energy: -0.058 local terms energy: -82.488981 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -12.055 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -22.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -205.476255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.476255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.476255 (E_RNA) where: Base-Base interactions energy: -138.642 where: short stacking energy: -61.680 Base-Backbone interact. energy: -1.673 local terms energy: -65.161140 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -12.061 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -13.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -182.750858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.750858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.750858 (E_RNA) where: Base-Base interactions energy: -110.112 where: short stacking energy: -53.310 Base-Backbone interact. energy: -0.074 local terms energy: -72.564660 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -15.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -184.996771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.996771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.996771 (E_RNA) where: Base-Base interactions energy: -111.627 where: short stacking energy: -54.329 Base-Backbone interact. energy: -0.173 local terms energy: -73.196617 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -12.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -158.732730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.732730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.732730 (E_RNA) where: Base-Base interactions energy: -98.588 where: short stacking energy: -53.703 Base-Backbone interact. energy: -0.240 local terms energy: -59.905041 where: bonds (distance) C4'-P energy: -12.543 bonds (distance) P-C4' energy: -12.224 flat angles C4'-P-C4' energy: -13.303 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -12.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -100.369712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.369712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.369712 (E_RNA) where: Base-Base interactions energy: -43.874 where: short stacking energy: -41.799 Base-Backbone interact. energy: -0.042 local terms energy: -56.453746 where: bonds (distance) C4'-P energy: -12.350 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -4.372 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: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -108.479957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.479957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.479957 (E_RNA) where: Base-Base interactions energy: -57.698 where: short stacking energy: -33.061 Base-Backbone interact. energy: 0.045 local terms energy: -50.827422 where: bonds (distance) C4'-P energy: -11.107 bonds (distance) P-C4' energy: -14.640 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -2.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -99.926397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.926397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.926397 (E_RNA) where: Base-Base interactions energy: -46.486 where: short stacking energy: -41.666 Base-Backbone interact. energy: -0.068 local terms energy: -53.372442 where: bonds (distance) C4'-P energy: -8.692 bonds (distance) P-C4' energy: -10.688 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -13.637 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: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -84.015148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.015148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.015148 (E_RNA) where: Base-Base interactions energy: -30.209 where: short stacking energy: -30.209 Base-Backbone interact. energy: -0.189 local terms energy: -53.617230 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -9.204 flat angles C4'-P-C4' energy: -11.588 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -7.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -76.939496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.939496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.939496 (E_RNA) where: Base-Base interactions energy: -21.849 where: short stacking energy: -21.849 Base-Backbone interact. energy: -0.052 local terms energy: -55.038302 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -12.636 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -4.820 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: 220 Temperature: 0.900000 Total energy: -209.773395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.773395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.773395 (E_RNA) where: Base-Base interactions energy: -144.254 where: short stacking energy: -77.324 Base-Backbone interact. energy: -0.000 local terms energy: -65.519574 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -9.189 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -18.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -217.083713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.083713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.083713 (E_RNA) where: Base-Base interactions energy: -135.327 where: short stacking energy: -65.714 Base-Backbone interact. energy: -0.007 local terms energy: -81.749851 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -21.652 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: 220 Temperature: 1.000000 Total energy: -177.603049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.603049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.603049 (E_RNA) where: Base-Base interactions energy: -116.714 where: short stacking energy: -53.480 Base-Backbone interact. energy: -0.211 local terms energy: -60.678578 where: bonds (distance) C4'-P energy: -10.961 bonds (distance) P-C4' energy: -11.288 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -12.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -171.132001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.132001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.132001 (E_RNA) where: Base-Base interactions energy: -107.604 where: short stacking energy: -47.744 Base-Backbone interact. energy: -0.139 local terms energy: -63.389128 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -11.509 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -9.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -144.865863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.865863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.865863 (E_RNA) where: Base-Base interactions energy: -87.510 where: short stacking energy: -48.561 Base-Backbone interact. energy: -0.768 local terms energy: -56.587084 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -6.076 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: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -89.232116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.232116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.232116 (E_RNA) where: Base-Base interactions energy: -35.602 where: short stacking energy: -35.602 Base-Backbone interact. energy: -0.077 local terms energy: -53.552992 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -9.170 flat angles P-C4'-P energy: -7.442 tors. eta vs tors. theta energy: -4.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -90.012560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.012560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.012560 (E_RNA) where: Base-Base interactions energy: -34.907 where: short stacking energy: -25.840 Base-Backbone interact. energy: -0.098 local terms energy: -55.007832 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -7.714 tors. eta vs tors. theta energy: -1.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -84.248311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.248311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.248311 (E_RNA) where: Base-Base interactions energy: -32.812 where: short stacking energy: -30.215 Base-Backbone interact. energy: -0.125 local terms energy: -51.310839 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -9.989 flat angles P-C4'-P energy: -5.237 tors. eta vs tors. theta energy: -8.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -83.724433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.724433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.724433 (E_RNA) where: Base-Base interactions energy: -34.102 where: short stacking energy: -30.752 Base-Backbone interact. energy: -0.173 local terms energy: -49.449550 where: bonds (distance) C4'-P energy: -7.048 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -0.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -91.392713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.392713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.392713 (E_RNA) where: Base-Base interactions energy: -36.205 where: short stacking energy: -25.956 Base-Backbone interact. energy: -0.008 local terms energy: -55.179947 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -13.075 flat angles C4'-P-C4' energy: -9.807 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -9.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -215.251660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.251660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.251660 (E_RNA) where: Base-Base interactions energy: -136.776 where: short stacking energy: -72.702 Base-Backbone interact. energy: -0.410 local terms energy: -78.065499 where: bonds (distance) C4'-P energy: -10.961 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -20.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -222.197317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.197317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.197317 (E_RNA) where: Base-Base interactions energy: -140.527 where: short stacking energy: -68.035 Base-Backbone interact. energy: -0.025 local terms energy: -81.645120 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -21.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -172.228493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.228493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.228493 (E_RNA) where: Base-Base interactions energy: -108.658 where: short stacking energy: -58.109 Base-Backbone interact. energy: -0.960 local terms energy: -62.610895 where: bonds (distance) C4'-P energy: -9.532 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -10.638 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -16.095 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: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -158.174409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.174409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.174409 (E_RNA) where: Base-Base interactions energy: -96.046 where: short stacking energy: -51.387 Base-Backbone interact. energy: -0.029 local terms energy: -62.098895 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -12.850 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -8.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -159.877864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.877864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.877864 (E_RNA) where: Base-Base interactions energy: -90.082 where: short stacking energy: -53.203 Base-Backbone interact. energy: -0.722 local terms energy: -69.073981 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -13.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -89.165697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.165697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.165697 (E_RNA) where: Base-Base interactions energy: -32.976 where: short stacking energy: -30.203 Base-Backbone interact. energy: -0.814 local terms energy: -55.375862 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -11.417 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -4.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -99.870543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.870543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.870543 (E_RNA) where: Base-Base interactions energy: -41.394 where: short stacking energy: -41.394 Base-Backbone interact. energy: -0.114 local terms energy: -58.362876 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -6.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -79.950368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.950368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.950368 (E_RNA) where: Base-Base interactions energy: -31.446 where: short stacking energy: -27.221 Base-Backbone interact. energy: -0.038 local terms energy: -48.466255 where: bonds (distance) C4'-P energy: -6.610 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -7.459 tors. eta vs tors. theta energy: -3.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -89.002738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.002738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.002738 (E_RNA) where: Base-Base interactions energy: -38.727 where: short stacking energy: -27.465 Base-Backbone interact. energy: -0.091 local terms energy: -50.184720 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -2.096 tors. eta vs tors. theta energy: -5.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -72.318217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.318217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.318217 (E_RNA) where: Base-Base interactions energy: -25.443 where: short stacking energy: -20.990 Base-Backbone interact. energy: -0.142 local terms energy: -46.733999 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -11.162 flat angles P-C4'-P energy: -5.622 tors. eta vs tors. theta energy: 1.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -219.228486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.228486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.228486 (E_RNA) where: Base-Base interactions energy: -138.934 where: short stacking energy: -73.707 Base-Backbone interact. energy: -0.614 local terms energy: -79.680915 where: bonds (distance) C4'-P energy: -13.313 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -21.146 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: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -213.749503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.749503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.749503 (E_RNA) where: Base-Base interactions energy: -137.637 where: short stacking energy: -70.734 Base-Backbone interact. energy: -0.357 local terms energy: -75.755179 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -16.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -177.104784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.104784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.104784 (E_RNA) where: Base-Base interactions energy: -99.570 where: short stacking energy: -56.090 Base-Backbone interact. energy: -0.209 local terms energy: -77.326250 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -15.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -169.443442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.443442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.443442 (E_RNA) where: Base-Base interactions energy: -102.161 where: short stacking energy: -52.621 Base-Backbone interact. energy: -0.270 local terms energy: -67.012904 where: bonds (distance) C4'-P energy: -12.178 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -12.147 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: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -163.580661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.580661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.580661 (E_RNA) where: Base-Base interactions energy: -98.722 where: short stacking energy: -52.375 Base-Backbone interact. energy: 0.815 local terms energy: -65.673983 where: bonds (distance) C4'-P energy: -13.003 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -11.275 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -15.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -86.385374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.385374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.385374 (E_RNA) where: Base-Base interactions energy: -31.264 where: short stacking energy: -31.264 Base-Backbone interact. energy: -0.131 local terms energy: -54.990243 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -11.611 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -6.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -103.990382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.990382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.990382 (E_RNA) where: Base-Base interactions energy: -45.385 where: short stacking energy: -43.952 Base-Backbone interact. energy: -0.683 local terms energy: -57.922486 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -12.058 flat angles C4'-P-C4' energy: -11.255 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -9.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -94.148494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.148494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.148494 (E_RNA) where: Base-Base interactions energy: -39.109 where: short stacking energy: -29.928 Base-Backbone interact. energy: -0.060 local terms energy: -54.979300 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -12.021 flat angles P-C4'-P energy: -6.931 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: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -76.029823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.029823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.029823 (E_RNA) where: Base-Base interactions energy: -24.569 where: short stacking energy: -21.245 Base-Backbone interact. energy: 0.511 local terms energy: -51.971473 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -13.184 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -6.291 tors. eta vs tors. theta energy: -3.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -79.399015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.399015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.399015 (E_RNA) where: Base-Base interactions energy: -24.898 where: short stacking energy: -24.898 Base-Backbone interact. energy: -0.280 local terms energy: -54.221145 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -1.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -220.720253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.720253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.720253 (E_RNA) where: Base-Base interactions energy: -143.139 where: short stacking energy: -71.474 Base-Backbone interact. energy: -0.328 local terms energy: -77.253126 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -22.861 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: 223 Temperature: 0.950000 Total energy: -209.531063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.531063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.531063 (E_RNA) where: Base-Base interactions energy: -132.495 where: short stacking energy: -61.919 Base-Backbone interact. energy: -0.751 local terms energy: -76.285243 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -17.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -177.207655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.207655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.207655 (E_RNA) where: Base-Base interactions energy: -107.768 where: short stacking energy: -62.788 Base-Backbone interact. energy: -0.286 local terms energy: -69.153469 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -16.239 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: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -170.438744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.438744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.438744 (E_RNA) where: Base-Base interactions energy: -104.108 where: short stacking energy: -52.631 Base-Backbone interact. energy: -0.119 local terms energy: -66.211759 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -12.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -170.761936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.761936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.761936 (E_RNA) where: Base-Base interactions energy: -112.497 where: short stacking energy: -51.129 Base-Backbone interact. energy: -0.087 local terms energy: -58.178112 where: bonds (distance) C4'-P energy: -9.905 bonds (distance) P-C4' energy: -12.812 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -11.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -121.284498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.284498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.284498 (E_RNA) where: Base-Base interactions energy: -64.565 where: short stacking energy: -33.439 Base-Backbone interact. energy: -0.298 local terms energy: -56.421772 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -6.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -87.535763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.535763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.535763 (E_RNA) where: Base-Base interactions energy: -32.881 where: short stacking energy: -27.027 Base-Backbone interact. energy: 0.669 local terms energy: -55.323639 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -7.123 tors. eta vs tors. theta energy: -4.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -101.495370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.495370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.495370 (E_RNA) where: Base-Base interactions energy: -49.514 where: short stacking energy: -43.362 Base-Backbone interact. energy: -0.061 local terms energy: -51.919936 where: bonds (distance) C4'-P energy: -7.317 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -13.225 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -6.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -93.078831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.078831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.078831 (E_RNA) where: Base-Base interactions energy: -42.795 where: short stacking energy: -39.966 Base-Backbone interact. energy: -0.963 local terms energy: -49.320773 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -6.579 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -4.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -84.497328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.497328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.497328 (E_RNA) where: Base-Base interactions energy: -31.439 where: short stacking energy: -30.981 Base-Backbone interact. energy: -0.159 local terms energy: -52.899291 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -2.318 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: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -222.411767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.411767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.411767 (E_RNA) where: Base-Base interactions energy: -144.575 where: short stacking energy: -75.346 Base-Backbone interact. energy: -0.012 local terms energy: -77.824130 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -22.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -205.721686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.721686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.721686 (E_RNA) where: Base-Base interactions energy: -127.605 where: short stacking energy: -61.496 Base-Backbone interact. energy: -0.003 local terms energy: -78.113764 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -20.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -177.210629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.210629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.210629 (E_RNA) where: Base-Base interactions energy: -107.863 where: short stacking energy: -65.815 Base-Backbone interact. energy: -0.597 local terms energy: -68.751010 where: bonds (distance) C4'-P energy: -10.726 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: -21.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -182.047022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.047022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.047022 (E_RNA) where: Base-Base interactions energy: -120.573 where: short stacking energy: -57.642 Base-Backbone interact. energy: -0.341 local terms energy: -61.132668 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -9.673 flat angles P-C4'-P energy: -6.759 tors. eta vs tors. theta energy: -13.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -179.581354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.581354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.581354 (E_RNA) where: Base-Base interactions energy: -110.511 where: short stacking energy: -58.182 Base-Backbone interact. energy: -0.081 local terms energy: -68.989758 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -10.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -108.035081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.035081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.035081 (E_RNA) where: Base-Base interactions energy: -55.324 where: short stacking energy: -15.994 Base-Backbone interact. energy: -0.611 local terms energy: -52.100429 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -0.233 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: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -107.144549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.144549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.144549 (E_RNA) where: Base-Base interactions energy: -65.379 where: short stacking energy: -35.631 Base-Backbone interact. energy: -0.178 local terms energy: -41.587592 where: bonds (distance) C4'-P energy: -2.433 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -8.614 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: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -94.833941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.833941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.833941 (E_RNA) where: Base-Base interactions energy: -42.121 where: short stacking energy: -31.993 Base-Backbone interact. energy: -0.136 local terms energy: -52.577091 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -11.744 flat angles P-C4'-P energy: -6.438 tors. eta vs tors. theta energy: -1.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -87.083525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.083525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.083525 (E_RNA) where: Base-Base interactions energy: -35.327 where: short stacking energy: -21.413 Base-Backbone interact. energy: -0.122 local terms energy: -51.635006 where: bonds (distance) C4'-P energy: -13.003 bonds (distance) P-C4' energy: -10.957 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -5.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -73.692138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.692138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.692138 (E_RNA) where: Base-Base interactions energy: -20.466 where: short stacking energy: -20.466 Base-Backbone interact. energy: 0.245 local terms energy: -53.470826 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -10.789 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: 2.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -225.968863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.968863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.968863 (E_RNA) where: Base-Base interactions energy: -143.471 where: short stacking energy: -74.638 Base-Backbone interact. energy: -0.485 local terms energy: -82.012327 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -20.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -213.730338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.730338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.730338 (E_RNA) where: Base-Base interactions energy: -132.770 where: short stacking energy: -70.672 Base-Backbone interact. energy: -0.306 local terms energy: -80.654336 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -17.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -172.351172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.351172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.351172 (E_RNA) where: Base-Base interactions energy: -104.606 where: short stacking energy: -59.240 Base-Backbone interact. energy: -0.241 local terms energy: -67.504338 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -13.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -176.194007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.194007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.194007 (E_RNA) where: Base-Base interactions energy: -112.979 where: short stacking energy: -59.445 Base-Backbone interact. energy: -0.102 local terms energy: -63.112460 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -5.740 tors. eta vs tors. theta energy: -12.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -155.677714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.677714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.677714 (E_RNA) where: Base-Base interactions energy: -93.484 where: short stacking energy: -45.963 Base-Backbone interact. energy: -0.926 local terms energy: -61.268576 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -9.720 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -12.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -108.767547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.767547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.767547 (E_RNA) where: Base-Base interactions energy: -48.170 where: short stacking energy: -38.256 Base-Backbone interact. energy: -0.047 local terms energy: -60.549861 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -13.442 flat angles C4'-P-C4' energy: -10.300 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -10.660 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: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -109.445660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.445660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.445660 (E_RNA) where: Base-Base interactions energy: -58.367 where: short stacking energy: -45.515 Base-Backbone interact. energy: -0.080 local terms energy: -50.998353 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -12.385 flat angles C4'-P-C4' energy: -10.520 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -4.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -93.037172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.037172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.037172 (E_RNA) where: Base-Base interactions energy: -37.707 where: short stacking energy: -29.311 Base-Backbone interact. energy: -0.144 local terms energy: -55.185495 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: 1.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -94.600363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.600363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.600363 (E_RNA) where: Base-Base interactions energy: -43.950 where: short stacking energy: -25.258 Base-Backbone interact. energy: -0.910 local terms energy: -49.740826 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -1.390 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -6.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -86.888253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.888253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.888253 (E_RNA) where: Base-Base interactions energy: -33.145 where: short stacking energy: -33.145 Base-Backbone interact. energy: -0.005 local terms energy: -53.737995 where: bonds (distance) C4'-P energy: -11.506 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -6.580 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -10.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -216.940143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.940143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.940143 (E_RNA) where: Base-Base interactions energy: -133.868 where: short stacking energy: -71.749 Base-Backbone interact. energy: 0.015 local terms energy: -83.087075 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -17.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -213.271188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.271188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.271188 (E_RNA) where: Base-Base interactions energy: -139.220 where: short stacking energy: -68.172 Base-Backbone interact. energy: -0.205 local terms energy: -73.845954 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -17.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -181.837643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.837643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.837643 (E_RNA) where: Base-Base interactions energy: -108.385 where: short stacking energy: -62.362 Base-Backbone interact. energy: -0.027 local terms energy: -73.424929 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -11.797 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -17.252 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: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -161.209750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.209750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.209750 (E_RNA) where: Base-Base interactions energy: -97.537 where: short stacking energy: -47.358 Base-Backbone interact. energy: -0.072 local terms energy: -63.600678 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -6.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -178.015061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.015061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.015061 (E_RNA) where: Base-Base interactions energy: -119.931 where: short stacking energy: -46.715 Base-Backbone interact. energy: -0.118 local terms energy: -57.966203 where: bonds (distance) C4'-P energy: -9.631 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -14.190 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -11.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -101.055474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.055474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.055474 (E_RNA) where: Base-Base interactions energy: -58.895 where: short stacking energy: -27.520 Base-Backbone interact. energy: -0.399 local terms energy: -41.761385 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -12.627 flat angles C4'-P-C4' energy: -12.495 flat angles P-C4'-P energy: -3.140 tors. eta vs tors. theta energy: 3.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -96.244537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.244537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.244537 (E_RNA) where: Base-Base interactions energy: -42.815 where: short stacking energy: -39.345 Base-Backbone interact. energy: 2.080 local terms energy: -55.510140 where: bonds (distance) C4'-P energy: -12.288 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -11.053 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -3.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -86.488666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.488666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.488666 (E_RNA) where: Base-Base interactions energy: -32.613 where: short stacking energy: -32.613 Base-Backbone interact. energy: -0.007 local terms energy: -53.868319 where: bonds (distance) C4'-P energy: -12.191 bonds (distance) P-C4' energy: -14.404 flat angles C4'-P-C4' energy: -9.898 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -7.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -76.616096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.616096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.616096 (E_RNA) where: Base-Base interactions energy: -24.230 where: short stacking energy: -18.498 Base-Backbone interact. energy: -0.560 local terms energy: -51.826274 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -11.352 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -0.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -85.223642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.223642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.223642 (E_RNA) where: Base-Base interactions energy: -34.467 where: short stacking energy: -29.006 Base-Backbone interact. energy: -0.236 local terms energy: -50.521100 where: bonds (distance) C4'-P energy: -9.977 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -13.589 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -0.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -217.734104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.734104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.734104 (E_RNA) where: Base-Base interactions energy: -139.132 where: short stacking energy: -71.827 Base-Backbone interact. energy: -0.035 local terms energy: -78.567216 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -21.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -196.448096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.448096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.448096 (E_RNA) where: Base-Base interactions energy: -125.611 where: short stacking energy: -70.978 Base-Backbone interact. energy: 1.196 local terms energy: -72.033043 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -10.575 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -16.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -193.329458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.329458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.329458 (E_RNA) where: Base-Base interactions energy: -115.461 where: short stacking energy: -60.896 Base-Backbone interact. energy: -1.373 local terms energy: -76.495433 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -17.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -177.989666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.989666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.989666 (E_RNA) where: Base-Base interactions energy: -116.428 where: short stacking energy: -53.009 Base-Backbone interact. energy: -1.305 local terms energy: -60.255973 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -4.128 tors. eta vs tors. theta energy: -11.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -159.535680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.535680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.535680 (E_RNA) where: Base-Base interactions energy: -95.998 where: short stacking energy: -50.744 Base-Backbone interact. energy: -0.301 local terms energy: -63.236928 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -13.323 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -11.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -110.019538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.019538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.019538 (E_RNA) where: Base-Base interactions energy: -56.658 where: short stacking energy: -38.581 Base-Backbone interact. energy: -0.146 local terms energy: -53.215037 where: bonds (distance) C4'-P energy: -9.061 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -7.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -110.541879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.541879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.541879 (E_RNA) where: Base-Base interactions energy: -55.300 where: short stacking energy: -35.060 Base-Backbone interact. energy: 0.189 local terms energy: -55.430530 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -10.603 flat angles C4'-P-C4' energy: -13.019 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -6.028 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: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -86.912843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.912843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.912843 (E_RNA) where: Base-Base interactions energy: -35.911 where: short stacking energy: -31.708 Base-Backbone interact. energy: -0.042 local terms energy: -50.959935 where: bonds (distance) C4'-P energy: -10.332 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -12.918 flat angles P-C4'-P energy: -4.419 tors. eta vs tors. theta energy: -7.496 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: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -83.571878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.571878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.571878 (E_RNA) where: Base-Base interactions energy: -39.697 where: short stacking energy: -37.831 Base-Backbone interact. energy: -0.248 local terms energy: -43.627152 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -13.431 flat angles C4'-P-C4' energy: -8.936 flat angles P-C4'-P energy: -6.214 tors. eta vs tors. theta energy: -3.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -92.674504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.674504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.674504 (E_RNA) where: Base-Base interactions energy: -40.768 where: short stacking energy: -37.891 Base-Backbone interact. energy: -0.039 local terms energy: -51.867838 where: bonds (distance) C4'-P energy: -11.110 bonds (distance) P-C4' energy: -12.022 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -4.054 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: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -213.109794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.109794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.109794 (E_RNA) where: Base-Base interactions energy: -137.827 where: short stacking energy: -66.725 Base-Backbone interact. energy: 0.387 local terms energy: -75.670279 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -16.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -192.851438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.851438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.851438 (E_RNA) where: Base-Base interactions energy: -126.913 where: short stacking energy: -68.271 Base-Backbone interact. energy: 0.226 local terms energy: -66.164081 where: bonds (distance) C4'-P energy: -11.603 bonds (distance) P-C4' energy: -12.205 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -15.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -187.167502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.167502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.167502 (E_RNA) where: Base-Base interactions energy: -113.612 where: short stacking energy: -57.423 Base-Backbone interact. energy: -1.313 local terms energy: -72.242414 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -15.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -174.224694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.224694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.224694 (E_RNA) where: Base-Base interactions energy: -112.745 where: short stacking energy: -63.563 Base-Backbone interact. energy: -0.409 local terms energy: -61.070237 where: bonds (distance) C4'-P energy: -9.619 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -14.783 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: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -153.976502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.976502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.976502 (E_RNA) where: Base-Base interactions energy: -86.933 where: short stacking energy: -56.224 Base-Backbone interact. energy: -0.090 local terms energy: -66.953537 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -14.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -84.829041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.829041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.829041 (E_RNA) where: Base-Base interactions energy: -35.596 where: short stacking energy: -33.683 Base-Backbone interact. energy: 0.634 local terms energy: -49.867071 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -10.913 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -2.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -97.906748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.906748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.906748 (E_RNA) where: Base-Base interactions energy: -35.624 where: short stacking energy: -35.624 Base-Backbone interact. energy: -0.078 local terms energy: -62.204793 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -11.343 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -9.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -84.636396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.636396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.636396 (E_RNA) where: Base-Base interactions energy: -37.721 where: short stacking energy: -32.655 Base-Backbone interact. energy: 0.444 local terms energy: -47.359551 where: bonds (distance) C4'-P energy: -11.850 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -8.755 flat angles P-C4'-P energy: -3.766 tors. eta vs tors. theta energy: -8.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -91.382806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.382806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.382806 (E_RNA) where: Base-Base interactions energy: -35.405 where: short stacking energy: -28.130 Base-Backbone interact. energy: -0.104 local terms energy: -55.873635 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -6.295 tors. eta vs tors. theta energy: -2.789 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: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -77.109417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.109417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.109417 (E_RNA) where: Base-Base interactions energy: -29.901 where: short stacking energy: -19.457 Base-Backbone interact. energy: 1.293 local terms energy: -48.501501 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -5.357 tors. eta vs tors. theta energy: -0.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -214.286640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.286640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.286640 (E_RNA) where: Base-Base interactions energy: -138.444 where: short stacking energy: -69.286 Base-Backbone interact. energy: -0.096 local terms energy: -75.746705 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -20.330 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: 229 Temperature: 0.950000 Total energy: -214.822536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.822536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.822536 (E_RNA) where: Base-Base interactions energy: -147.997 where: short stacking energy: -64.858 Base-Backbone interact. energy: -0.281 local terms energy: -66.544714 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -15.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -195.749735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.749735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.749735 (E_RNA) where: Base-Base interactions energy: -124.619 where: short stacking energy: -65.237 Base-Backbone interact. energy: -0.597 local terms energy: -70.533784 where: bonds (distance) C4'-P energy: -10.726 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -13.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -184.349549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.349549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.349549 (E_RNA) where: Base-Base interactions energy: -116.767 where: short stacking energy: -63.017 Base-Backbone interact. energy: -0.139 local terms energy: -67.443273 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -15.240 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: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -154.185772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.185772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.185772 (E_RNA) where: Base-Base interactions energy: -84.228 where: short stacking energy: -48.191 Base-Backbone interact. energy: -0.511 local terms energy: -69.446153 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -11.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -95.181458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.181458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.181458 (E_RNA) where: Base-Base interactions energy: -37.461 where: short stacking energy: -36.345 Base-Backbone interact. energy: -0.508 local terms energy: -57.212594 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: -5.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -87.099783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.099783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.099783 (E_RNA) where: Base-Base interactions energy: -29.562 where: short stacking energy: -29.562 Base-Backbone interact. energy: -0.116 local terms energy: -57.421696 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -11.574 flat angles P-C4'-P energy: -7.408 tors. eta vs tors. theta energy: -6.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -90.470234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.470234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.470234 (E_RNA) where: Base-Base interactions energy: -30.346 where: short stacking energy: -30.346 Base-Backbone interact. energy: -0.091 local terms energy: -60.033194 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -5.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -86.844487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.844487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.844487 (E_RNA) where: Base-Base interactions energy: -43.477 where: short stacking energy: -37.649 Base-Backbone interact. energy: -0.036 local terms energy: -43.331274 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -13.022 flat angles C4'-P-C4' energy: -11.902 flat angles P-C4'-P energy: -5.379 tors. eta vs tors. theta energy: -1.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -70.563174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.563174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.563174 (E_RNA) where: Base-Base interactions energy: -32.013 where: short stacking energy: -19.866 Base-Backbone interact. energy: 2.209 local terms energy: -40.759079 where: bonds (distance) C4'-P energy: -8.563 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -9.452 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: 3.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -216.286105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.286105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.286105 (E_RNA) where: Base-Base interactions energy: -136.993 where: short stacking energy: -71.343 Base-Backbone interact. energy: 0.757 local terms energy: -80.050202 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -16.861 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: 230 Temperature: 0.950000 Total energy: -218.144119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.144119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.144119 (E_RNA) where: Base-Base interactions energy: -143.789 where: short stacking energy: -73.864 Base-Backbone interact. energy: 1.141 local terms energy: -75.495285 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -20.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -209.604868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.604868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.604868 (E_RNA) where: Base-Base interactions energy: -135.121 where: short stacking energy: -68.938 Base-Backbone interact. energy: -0.176 local terms energy: -74.308051 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -10.930 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -20.086 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: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -179.850023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.850023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.850023 (E_RNA) where: Base-Base interactions energy: -113.561 where: short stacking energy: -62.627 Base-Backbone interact. energy: -0.008 local terms energy: -66.281000 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -17.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -147.565409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.565409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.565409 (E_RNA) where: Base-Base interactions energy: -89.239 where: short stacking energy: -38.848 Base-Backbone interact. energy: -0.305 local terms energy: -58.021073 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -10.469 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -7.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -90.149439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.149439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.149439 (E_RNA) where: Base-Base interactions energy: -36.123 where: short stacking energy: -36.123 Base-Backbone interact. energy: -1.447 local terms energy: -52.579449 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -12.832 flat angles C4'-P-C4' energy: -11.386 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -4.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -82.309433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.309433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.309433 (E_RNA) where: Base-Base interactions energy: -30.650 where: short stacking energy: -30.650 Base-Backbone interact. energy: -0.064 local terms energy: -51.594598 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -12.261 flat angles C4'-P-C4' energy: -10.421 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -3.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -94.042457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.042457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.042457 (E_RNA) where: Base-Base interactions energy: -53.367 where: short stacking energy: -26.811 Base-Backbone interact. energy: -0.519 local terms energy: -40.155966 where: bonds (distance) C4'-P energy: -5.020 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -13.049 flat angles P-C4'-P energy: -1.744 tors. eta vs tors. theta energy: -2.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -75.397250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.397250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.397250 (E_RNA) where: Base-Base interactions energy: -27.810 where: short stacking energy: -21.827 Base-Backbone interact. energy: -0.332 local terms energy: -47.255642 where: bonds (distance) C4'-P energy: -9.006 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -12.172 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -2.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -74.372605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.372605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.372605 (E_RNA) where: Base-Base interactions energy: -18.464 where: short stacking energy: -18.464 Base-Backbone interact. energy: 0.561 local terms energy: -56.469578 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -10.846 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -3.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -208.314124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.314124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.314124 (E_RNA) where: Base-Base interactions energy: -137.753 where: short stacking energy: -67.623 Base-Backbone interact. energy: -0.000 local terms energy: -70.560924 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -15.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -209.375642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.375642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.375642 (E_RNA) where: Base-Base interactions energy: -130.837 where: short stacking energy: -63.911 Base-Backbone interact. energy: -0.000 local terms energy: -78.538648 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -19.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -205.676318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.676318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.676318 (E_RNA) where: Base-Base interactions energy: -132.813 where: short stacking energy: -68.834 Base-Backbone interact. energy: -0.020 local terms energy: -72.843432 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -13.518 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: -22.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -159.761159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.761159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.761159 (E_RNA) where: Base-Base interactions energy: -90.076 where: short stacking energy: -47.965 Base-Backbone interact. energy: -0.631 local terms energy: -69.053825 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -13.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -149.623106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.623106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.623106 (E_RNA) where: Base-Base interactions energy: -100.856 where: short stacking energy: -46.656 Base-Backbone interact. energy: -0.175 local terms energy: -48.592010 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: 6.677 tors. eta vs tors. theta energy: -9.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -143.778147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.778147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.778147 (E_RNA) where: Base-Base interactions energy: -85.684 where: short stacking energy: -38.683 Base-Backbone interact. energy: -0.217 local terms energy: -57.877584 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -10.977 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -8.444 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: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -95.560478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.560478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.560478 (E_RNA) where: Base-Base interactions energy: -36.095 where: short stacking energy: -34.377 Base-Backbone interact. energy: -0.037 local terms energy: -59.428991 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -6.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -100.080096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.080096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.080096 (E_RNA) where: Base-Base interactions energy: -41.457 where: short stacking energy: -41.457 Base-Backbone interact. energy: -0.051 local terms energy: -58.571739 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -8.314 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -9.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -100.158248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.158248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.158248 (E_RNA) where: Base-Base interactions energy: -51.469 where: short stacking energy: -27.659 Base-Backbone interact. energy: 0.566 local terms energy: -49.255146 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -13.009 flat angles C4'-P-C4' energy: -8.329 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -1.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -72.795689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.795689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.795689 (E_RNA) where: Base-Base interactions energy: -21.921 where: short stacking energy: -21.921 Base-Backbone interact. energy: -0.133 local terms energy: -50.741770 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -7.730 flat angles P-C4'-P energy: -5.837 tors. eta vs tors. theta energy: -6.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -210.317334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.317334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.317334 (E_RNA) where: Base-Base interactions energy: -135.185 where: short stacking energy: -70.714 Base-Backbone interact. energy: -0.002 local terms energy: -75.130190 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -18.305 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: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -197.123451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.123451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.123451 (E_RNA) where: Base-Base interactions energy: -129.002 where: short stacking energy: -58.392 Base-Backbone interact. energy: 0.679 local terms energy: -68.800528 where: bonds (distance) C4'-P energy: -11.544 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -11.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -187.447553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.447553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.447553 (E_RNA) where: Base-Base interactions energy: -114.073 where: short stacking energy: -62.574 Base-Backbone interact. energy: -0.416 local terms energy: -72.958717 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -17.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -157.992637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.992637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.992637 (E_RNA) where: Base-Base interactions energy: -101.554 where: short stacking energy: -50.525 Base-Backbone interact. energy: -0.097 local terms energy: -56.341181 where: bonds (distance) C4'-P energy: -11.020 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -9.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -167.781621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.781621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.781621 (E_RNA) where: Base-Base interactions energy: -99.783 where: short stacking energy: -53.208 Base-Backbone interact. energy: 0.041 local terms energy: -68.038927 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -12.796 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -12.719 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: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -145.954900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.954900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.954900 (E_RNA) where: Base-Base interactions energy: -88.396 where: short stacking energy: -44.474 Base-Backbone interact. energy: -0.173 local terms energy: -57.385481 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -6.110 tors. eta vs tors. theta energy: -6.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -83.602756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.602756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.602756 (E_RNA) where: Base-Base interactions energy: -27.214 where: short stacking energy: -25.113 Base-Backbone interact. energy: -0.020 local terms energy: -56.368868 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -12.352 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -2.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -90.042766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.042766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.042766 (E_RNA) where: Base-Base interactions energy: -30.178 where: short stacking energy: -30.178 Base-Backbone interact. energy: -0.074 local terms energy: -59.790122 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -11.136 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -7.665 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: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -73.106778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.106778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.106778 (E_RNA) where: Base-Base interactions energy: -23.302 where: short stacking energy: -18.013 Base-Backbone interact. energy: -0.404 local terms energy: -49.401035 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -6.137 tors. eta vs tors. theta energy: 1.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -79.117903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.117903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.117903 (E_RNA) where: Base-Base interactions energy: -34.104 where: short stacking energy: -29.470 Base-Backbone interact. energy: -0.100 local terms energy: -44.913294 where: bonds (distance) C4'-P energy: -10.071 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -12.347 flat angles P-C4'-P energy: -4.482 tors. eta vs tors. theta energy: -4.086 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: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -223.611589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.611589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.611589 (E_RNA) where: Base-Base interactions energy: -146.204 where: short stacking energy: -71.494 Base-Backbone interact. energy: 0.159 local terms energy: -77.566668 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: -18.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -207.328209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.328209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.328209 (E_RNA) where: Base-Base interactions energy: -131.311 where: short stacking energy: -69.643 Base-Backbone interact. energy: -0.002 local terms energy: -76.015105 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -21.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -187.062183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.062183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.062183 (E_RNA) where: Base-Base interactions energy: -118.354 where: short stacking energy: -60.987 Base-Backbone interact. energy: -0.257 local terms energy: -68.451151 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -14.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -173.847533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.847533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.847533 (E_RNA) where: Base-Base interactions energy: -112.852 where: short stacking energy: -58.902 Base-Backbone interact. energy: -0.111 local terms energy: -60.885106 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -12.453 flat angles C4'-P-C4' energy: -13.146 flat angles P-C4'-P energy: -6.971 tors. eta vs tors. theta energy: -12.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -160.145816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.145816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.145816 (E_RNA) where: Base-Base interactions energy: -99.631 where: short stacking energy: -46.610 Base-Backbone interact. energy: -0.109 local terms energy: -60.405760 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -12.498 flat angles C4'-P-C4' energy: -12.878 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -9.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -158.577123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.577123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.577123 (E_RNA) where: Base-Base interactions energy: -90.077 where: short stacking energy: -45.816 Base-Backbone interact. energy: 0.455 local terms energy: -68.955188 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -12.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -112.343337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.343337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.343337 (E_RNA) where: Base-Base interactions energy: -58.033 where: short stacking energy: -31.977 Base-Backbone interact. energy: -1.253 local terms energy: -53.057498 where: bonds (distance) C4'-P energy: -11.788 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -6.055 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -6.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -96.561055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.561055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.561055 (E_RNA) where: Base-Base interactions energy: -38.554 where: short stacking energy: -36.488 Base-Backbone interact. energy: -0.126 local terms energy: -57.881024 where: bonds (distance) C4'-P energy: -10.483 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -12.284 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -4.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -84.456766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.456766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.456766 (E_RNA) where: Base-Base interactions energy: -32.444 where: short stacking energy: -28.520 Base-Backbone interact. energy: -0.490 local terms energy: -51.523377 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -4.366 tors. eta vs tors. theta energy: 1.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -68.358939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.358939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.358939 (E_RNA) where: Base-Base interactions energy: -24.219 where: short stacking energy: -21.977 Base-Backbone interact. energy: -0.160 local terms energy: -43.980326 where: bonds (distance) C4'-P energy: -10.843 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -0.430 tors. eta vs tors. theta energy: -0.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -212.130847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.130847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.130847 (E_RNA) where: Base-Base interactions energy: -134.004 where: short stacking energy: -66.108 Base-Backbone interact. energy: -0.004 local terms energy: -78.122316 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -11.338 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -21.972 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: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -202.721277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.721277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.721277 (E_RNA) where: Base-Base interactions energy: -122.293 where: short stacking energy: -62.143 Base-Backbone interact. energy: -1.171 local terms energy: -79.257003 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -14.633 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -20.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -181.207639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.207639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.207639 (E_RNA) where: Base-Base interactions energy: -119.483 where: short stacking energy: -51.434 Base-Backbone interact. energy: -0.261 local terms energy: -61.463408 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -11.838 flat angles C4'-P-C4' energy: -9.526 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -14.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -167.149182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.149182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.149182 (E_RNA) where: Base-Base interactions energy: -97.689 where: short stacking energy: -54.986 Base-Backbone interact. energy: -0.003 local terms energy: -69.457262 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -11.777 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -18.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -169.753249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.753249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.753249 (E_RNA) where: Base-Base interactions energy: -103.066 where: short stacking energy: -54.906 Base-Backbone interact. energy: -0.205 local terms energy: -66.482437 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -11.086 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -16.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -146.045030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.045030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.045030 (E_RNA) where: Base-Base interactions energy: -80.515 where: short stacking energy: -46.951 Base-Backbone interact. energy: -0.005 local terms energy: -65.525397 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -12.069 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -10.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -144.753966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.753966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.753966 (E_RNA) where: Base-Base interactions energy: -83.297 where: short stacking energy: -37.317 Base-Backbone interact. energy: -0.482 local terms energy: -60.975008 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: -7.124 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: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -92.221932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.221932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.221932 (E_RNA) where: Base-Base interactions energy: -42.345 where: short stacking energy: -41.802 Base-Backbone interact. energy: 0.698 local terms energy: -50.575660 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -10.195 flat angles C4'-P-C4' energy: -9.206 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -9.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -83.706936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.706936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.706936 (E_RNA) where: Base-Base interactions energy: -39.346 where: short stacking energy: -32.642 Base-Backbone interact. energy: 0.990 local terms energy: -45.351240 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -11.078 flat angles P-C4'-P energy: -3.838 tors. eta vs tors. theta energy: 0.995 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: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -100.363738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.363738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.363738 (E_RNA) where: Base-Base interactions energy: -59.748 where: short stacking energy: -28.499 Base-Backbone interact. energy: -0.156 local terms energy: -40.460364 where: bonds (distance) C4'-P energy: -7.068 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -9.084 flat angles P-C4'-P energy: -3.783 tors. eta vs tors. theta energy: -2.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -211.535628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.535628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.535628 (E_RNA) where: Base-Base interactions energy: -132.707 where: short stacking energy: -73.375 Base-Backbone interact. energy: -0.041 local terms energy: -78.787741 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -22.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -197.249072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.249072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.249072 (E_RNA) where: Base-Base interactions energy: -125.348 where: short stacking energy: -64.729 Base-Backbone interact. energy: -0.005 local terms energy: -71.896294 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -9.574 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -17.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -191.263852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.263852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.263852 (E_RNA) where: Base-Base interactions energy: -119.009 where: short stacking energy: -60.114 Base-Backbone interact. energy: -0.207 local terms energy: -72.047142 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -16.850 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: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -171.959933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.959933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.959933 (E_RNA) where: Base-Base interactions energy: -99.699 where: short stacking energy: -56.674 Base-Backbone interact. energy: 0.884 local terms energy: -73.144729 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -14.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -162.312582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.312582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.312582 (E_RNA) where: Base-Base interactions energy: -102.527 where: short stacking energy: -51.247 Base-Backbone interact. energy: -0.089 local terms energy: -59.696488 where: bonds (distance) C4'-P energy: -11.201 bonds (distance) P-C4' energy: -11.661 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: -12.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -174.441031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.441031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.441031 (E_RNA) where: Base-Base interactions energy: -102.218 where: short stacking energy: -57.039 Base-Backbone interact. energy: -0.614 local terms energy: -71.609040 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -11.488 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -15.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -128.797345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.797345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.797345 (E_RNA) where: Base-Base interactions energy: -79.971 where: short stacking energy: -35.436 Base-Backbone interact. energy: -0.147 local terms energy: -48.680200 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -10.647 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -4.730 tors. eta vs tors. theta energy: -4.617 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: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -84.635740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.635740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.635740 (E_RNA) where: Base-Base interactions energy: -38.863 where: short stacking energy: -37.169 Base-Backbone interact. energy: -0.031 local terms energy: -45.741937 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -12.724 flat angles C4'-P-C4' energy: -12.566 flat angles P-C4'-P energy: -4.812 tors. eta vs tors. theta energy: -2.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -83.767192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.767192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.767192 (E_RNA) where: Base-Base interactions energy: -23.939 where: short stacking energy: -23.939 Base-Backbone interact. energy: -0.641 local terms energy: -59.187151 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -4.396 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: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -80.854156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.854156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.854156 (E_RNA) where: Base-Base interactions energy: -32.343 where: short stacking energy: -32.343 Base-Backbone interact. energy: -0.159 local terms energy: -48.351653 where: bonds (distance) C4'-P energy: -8.621 bonds (distance) P-C4' energy: -12.741 flat angles C4'-P-C4' energy: -12.273 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -5.111 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: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -196.241745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.241745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.241745 (E_RNA) where: Base-Base interactions energy: -115.522 where: short stacking energy: -60.897 Base-Backbone interact. energy: -0.174 local terms energy: -80.545910 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -18.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -203.438042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.438042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.438042 (E_RNA) where: Base-Base interactions energy: -130.885 where: short stacking energy: -63.410 Base-Backbone interact. energy: -0.247 local terms energy: -72.306434 where: bonds (distance) C4'-P energy: -8.324 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -19.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -196.047487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.047487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.047487 (E_RNA) where: Base-Base interactions energy: -121.714 where: short stacking energy: -57.357 Base-Backbone interact. energy: -0.986 local terms energy: -73.347797 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -16.460 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: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -167.651536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.651536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.651536 (E_RNA) where: Base-Base interactions energy: -95.837 where: short stacking energy: -56.746 Base-Backbone interact. energy: -0.040 local terms energy: -71.774923 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -10.964 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -17.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -170.847851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.847851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.847851 (E_RNA) where: Base-Base interactions energy: -110.258 where: short stacking energy: -57.018 Base-Backbone interact. energy: -0.070 local terms energy: -60.519738 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -12.367 flat angles C4'-P-C4' energy: -10.751 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -15.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -161.751935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.751935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.751935 (E_RNA) where: Base-Base interactions energy: -99.596 where: short stacking energy: -52.938 Base-Backbone interact. energy: -0.006 local terms energy: -62.150238 where: bonds (distance) C4'-P energy: -11.984 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -14.292 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: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -82.679769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.679769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.679769 (E_RNA) where: Base-Base interactions energy: -32.013 where: short stacking energy: -18.944 Base-Backbone interact. energy: -0.519 local terms energy: -50.147617 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -9.375 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: 3.034 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: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -85.756005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.756005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.756005 (E_RNA) where: Base-Base interactions energy: -32.845 where: short stacking energy: -32.845 Base-Backbone interact. energy: -0.278 local terms energy: -52.633350 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -2.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -89.252242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.252242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.252242 (E_RNA) where: Base-Base interactions energy: -33.360 where: short stacking energy: -33.360 Base-Backbone interact. energy: -1.158 local terms energy: -54.734604 where: bonds (distance) C4'-P energy: -10.281 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -6.650 tors. eta vs tors. theta energy: -6.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -69.111291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.111291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.111291 (E_RNA) where: Base-Base interactions energy: -19.817 where: short stacking energy: -18.217 Base-Backbone interact. energy: -0.231 local terms energy: -49.063028 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -8.835 flat angles C4'-P-C4' energy: -13.222 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -4.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -192.168293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.168293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.168293 (E_RNA) where: Base-Base interactions energy: -112.734 where: short stacking energy: -69.507 Base-Backbone interact. energy: -0.611 local terms energy: -78.823507 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -21.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -192.082613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.082613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.082613 (E_RNA) where: Base-Base interactions energy: -127.203 where: short stacking energy: -51.425 Base-Backbone interact. energy: -1.340 local terms energy: -63.540506 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -10.072 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -14.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -202.050376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.050376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.050376 (E_RNA) where: Base-Base interactions energy: -137.495 where: short stacking energy: -62.680 Base-Backbone interact. energy: -0.286 local terms energy: -64.268887 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -12.454 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -13.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -180.009769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.009769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.009769 (E_RNA) where: Base-Base interactions energy: -108.702 where: short stacking energy: -62.759 Base-Backbone interact. energy: -0.369 local terms energy: -70.938925 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -18.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -153.230735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.230735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.230735 (E_RNA) where: Base-Base interactions energy: -98.403 where: short stacking energy: -49.433 Base-Backbone interact. energy: -0.481 local terms energy: -54.346029 where: bonds (distance) C4'-P energy: -11.698 bonds (distance) P-C4' energy: -13.018 flat angles C4'-P-C4' energy: -12.087 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: -10.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -170.468938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.468938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.468938 (E_RNA) where: Base-Base interactions energy: -106.085 where: short stacking energy: -55.138 Base-Backbone interact. energy: 0.661 local terms energy: -65.044735 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -13.292 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -12.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -116.961849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.961849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.961849 (E_RNA) where: Base-Base interactions energy: -66.864 where: short stacking energy: -45.379 Base-Backbone interact. energy: -0.213 local terms energy: -49.884027 where: bonds (distance) C4'-P energy: -8.198 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -11.580 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -4.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -90.056073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.056073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.056073 (E_RNA) where: Base-Base interactions energy: -33.572 where: short stacking energy: -31.502 Base-Backbone interact. energy: -0.323 local terms energy: -56.161150 where: bonds (distance) C4'-P energy: -12.444 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -12.501 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -4.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -99.624450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.624450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.624450 (E_RNA) where: Base-Base interactions energy: -47.248 where: short stacking energy: -29.342 Base-Backbone interact. energy: -0.132 local terms energy: -52.244908 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -13.103 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -3.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -78.368695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.368695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.368695 (E_RNA) where: Base-Base interactions energy: -31.952 where: short stacking energy: -31.418 Base-Backbone interact. energy: 0.396 local terms energy: -46.812796 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -5.472 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -4.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -204.757950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.757950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.757950 (E_RNA) where: Base-Base interactions energy: -135.371 where: short stacking energy: -55.820 Base-Backbone interact. energy: -0.232 local terms energy: -69.155461 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -12.133 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -14.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -191.470439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.470439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.470439 (E_RNA) where: Base-Base interactions energy: -114.740 where: short stacking energy: -65.860 Base-Backbone interact. energy: -0.005 local terms energy: -76.724944 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -6.173 tors. eta vs tors. theta energy: -18.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -212.039048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.039048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.039048 (E_RNA) where: Base-Base interactions energy: -133.807 where: short stacking energy: -65.605 Base-Backbone interact. energy: -0.076 local terms energy: -78.155668 where: bonds (distance) C4'-P energy: -11.963 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -20.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -173.847869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.847869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.847869 (E_RNA) where: Base-Base interactions energy: -104.287 where: short stacking energy: -55.317 Base-Backbone interact. energy: -0.008 local terms energy: -69.552777 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -12.383 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -13.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -161.400028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.400028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.400028 (E_RNA) where: Base-Base interactions energy: -107.446 where: short stacking energy: -50.974 Base-Backbone interact. energy: 0.092 local terms energy: -54.046389 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -5.011 flat angles C4'-P-C4' energy: -8.586 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -17.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -146.131918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.131918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.131918 (E_RNA) where: Base-Base interactions energy: -87.872 where: short stacking energy: -48.613 Base-Backbone interact. energy: -1.751 local terms energy: -56.509856 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -12.626 flat angles C4'-P-C4' energy: -9.181 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -10.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -109.016990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.016990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.016990 (E_RNA) where: Base-Base interactions energy: -49.866 where: short stacking energy: -29.425 Base-Backbone interact. energy: -0.106 local terms energy: -59.044270 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -11.764 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -5.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -85.224209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.224209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.224209 (E_RNA) where: Base-Base interactions energy: -45.539 where: short stacking energy: -22.317 Base-Backbone interact. energy: -0.454 local terms energy: -39.230537 where: bonds (distance) C4'-P energy: -9.888 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -12.006 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: 0.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -96.741134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.741134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.741134 (E_RNA) where: Base-Base interactions energy: -37.237 where: short stacking energy: -37.237 Base-Backbone interact. energy: -0.012 local terms energy: -59.492222 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -8.916 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: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -74.406607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.406607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.406607 (E_RNA) where: Base-Base interactions energy: -33.220 where: short stacking energy: -31.552 Base-Backbone interact. energy: -0.103 local terms energy: -41.083800 where: bonds (distance) C4'-P energy: -1.924 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -10.609 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -3.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -212.882764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.882764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.882764 (E_RNA) where: Base-Base interactions energy: -137.234 where: short stacking energy: -61.111 Base-Backbone interact. energy: -2.556 local terms energy: -73.093468 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -17.274 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: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -213.728113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.728113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.728113 (E_RNA) where: Base-Base interactions energy: -138.541 where: short stacking energy: -57.298 Base-Backbone interact. energy: -0.022 local terms energy: -75.164888 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -18.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -181.299556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.299556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.299556 (E_RNA) where: Base-Base interactions energy: -109.533 where: short stacking energy: -62.849 Base-Backbone interact. energy: -1.702 local terms energy: -70.064137 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -16.046 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: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -158.947968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.947968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.947968 (E_RNA) where: Base-Base interactions energy: -87.855 where: short stacking energy: -45.690 Base-Backbone interact. energy: -0.156 local terms energy: -70.937631 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -12.758 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: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -162.961020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.961020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.961020 (E_RNA) where: Base-Base interactions energy: -93.742 where: short stacking energy: -47.224 Base-Backbone interact. energy: -0.007 local terms energy: -69.212030 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -12.734 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -16.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -150.164739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.164739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.164739 (E_RNA) where: Base-Base interactions energy: -91.170 where: short stacking energy: -48.259 Base-Backbone interact. energy: 0.125 local terms energy: -59.119285 where: bonds (distance) C4'-P energy: -11.242 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -6.708 tors. eta vs tors. theta energy: -12.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -113.576984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.576984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.576984 (E_RNA) where: Base-Base interactions energy: -71.252 where: short stacking energy: -35.367 Base-Backbone interact. energy: -0.491 local terms energy: -41.833764 where: bonds (distance) C4'-P energy: -11.196 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -10.335 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: 1.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -91.450729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.450729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.450729 (E_RNA) where: Base-Base interactions energy: -34.126 where: short stacking energy: -28.407 Base-Backbone interact. energy: -0.045 local terms energy: -57.280083 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -12.024 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: -7.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -101.850204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.850204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.850204 (E_RNA) where: Base-Base interactions energy: -51.551 where: short stacking energy: -34.783 Base-Backbone interact. energy: -0.303 local terms energy: -49.995851 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -9.125 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -4.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -77.209690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.209690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.209690 (E_RNA) where: Base-Base interactions energy: -30.399 where: short stacking energy: -29.813 Base-Backbone interact. energy: -0.233 local terms energy: -46.578002 where: bonds (distance) C4'-P energy: -10.820 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -5.917 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -5.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -214.949270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.949270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.949270 (E_RNA) where: Base-Base interactions energy: -136.073 where: short stacking energy: -75.598 Base-Backbone interact. energy: -0.103 local terms energy: -78.773512 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -19.533 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: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -203.588413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.588413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.588413 (E_RNA) where: Base-Base interactions energy: -129.086 where: short stacking energy: -50.495 Base-Backbone interact. energy: -1.211 local terms energy: -73.291442 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -15.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -198.324434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.324434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.324434 (E_RNA) where: Base-Base interactions energy: -128.468 where: short stacking energy: -66.347 Base-Backbone interact. energy: -0.116 local terms energy: -69.740417 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -12.996 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -15.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -176.905084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.905084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.905084 (E_RNA) where: Base-Base interactions energy: -103.318 where: short stacking energy: -51.793 Base-Backbone interact. energy: 0.053 local terms energy: -73.640315 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -15.573 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: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -157.943056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.943056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.943056 (E_RNA) where: Base-Base interactions energy: -90.406 where: short stacking energy: -50.138 Base-Backbone interact. energy: -0.445 local terms energy: -67.092235 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -9.992 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: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -149.393849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.393849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.393849 (E_RNA) where: Base-Base interactions energy: -93.685 where: short stacking energy: -52.891 Base-Backbone interact. energy: -0.176 local terms energy: -55.533317 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -8.768 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -7.062 tors. eta vs tors. theta energy: -11.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -136.719247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.719247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.719247 (E_RNA) where: Base-Base interactions energy: -80.068 where: short stacking energy: -42.836 Base-Backbone interact. energy: -0.709 local terms energy: -55.942727 where: bonds (distance) C4'-P energy: -6.415 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -8.647 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: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -88.042400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.042400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.042400 (E_RNA) where: Base-Base interactions energy: -28.102 where: short stacking energy: -29.202 Base-Backbone interact. energy: -0.251 local terms energy: -59.689572 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -11.264 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -5.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -87.511503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.511503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.511503 (E_RNA) where: Base-Base interactions energy: -32.757 where: short stacking energy: -32.757 Base-Backbone interact. energy: -0.017 local terms energy: -54.736885 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -7.871 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -77.318612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.318612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.318612 (E_RNA) where: Base-Base interactions energy: -25.826 where: short stacking energy: -18.731 Base-Backbone interact. energy: -0.126 local terms energy: -51.366835 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -9.941 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -2.928 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: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -212.295088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.295088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.295088 (E_RNA) where: Base-Base interactions energy: -129.299 where: short stacking energy: -65.423 Base-Backbone interact. energy: -0.614 local terms energy: -82.382740 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -18.441 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: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -201.425837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.425837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.425837 (E_RNA) where: Base-Base interactions energy: -129.455 where: short stacking energy: -57.810 Base-Backbone interact. energy: -0.298 local terms energy: -71.673097 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -16.151 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: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -194.088769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.088769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.088769 (E_RNA) where: Base-Base interactions energy: -124.389 where: short stacking energy: -54.177 Base-Backbone interact. energy: -0.873 local terms energy: -68.826324 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -13.584 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -13.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -164.730800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.730800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.730800 (E_RNA) where: Base-Base interactions energy: -95.409 where: short stacking energy: -50.674 Base-Backbone interact. energy: -0.001 local terms energy: -69.320724 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -11.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -154.748515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.748515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.748515 (E_RNA) where: Base-Base interactions energy: -95.294 where: short stacking energy: -46.750 Base-Backbone interact. energy: -0.273 local terms energy: -59.181570 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -6.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -148.147602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.147602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.147602 (E_RNA) where: Base-Base interactions energy: -86.542 where: short stacking energy: -52.219 Base-Backbone interact. energy: -0.663 local terms energy: -60.943397 where: bonds (distance) C4'-P energy: -9.450 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -12.493 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: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -133.931223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.931223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.931223 (E_RNA) where: Base-Base interactions energy: -78.283 where: short stacking energy: -41.046 Base-Backbone interact. energy: -0.141 local terms energy: -55.506501 where: bonds (distance) C4'-P energy: -11.739 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -7.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -84.450968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.450968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.450968 (E_RNA) where: Base-Base interactions energy: -28.144 where: short stacking energy: -28.144 Base-Backbone interact. energy: -0.106 local terms energy: -56.200750 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -5.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -83.403776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.403776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.403776 (E_RNA) where: Base-Base interactions energy: -44.313 where: short stacking energy: -33.735 Base-Backbone interact. energy: -0.721 local terms energy: -38.369913 where: bonds (distance) C4'-P energy: -8.789 bonds (distance) P-C4' energy: -10.892 flat angles C4'-P-C4' energy: -6.209 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -3.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -82.539577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.539577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.539577 (E_RNA) where: Base-Base interactions energy: -30.659 where: short stacking energy: -23.687 Base-Backbone interact. energy: 0.836 local terms energy: -52.716716 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -10.403 flat angles C4'-P-C4' energy: -10.925 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -5.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -207.712841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.712841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.712841 (E_RNA) where: Base-Base interactions energy: -135.424 where: short stacking energy: -73.047 Base-Backbone interact. energy: -0.012 local terms energy: -72.276001 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -16.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -204.573426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.573426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.573426 (E_RNA) where: Base-Base interactions energy: -134.231 where: short stacking energy: -62.361 Base-Backbone interact. energy: -0.064 local terms energy: -70.278042 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -5.739 tors. eta vs tors. theta energy: -16.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -200.109565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.109565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.109565 (E_RNA) where: Base-Base interactions energy: -137.765 where: short stacking energy: -63.741 Base-Backbone interact. energy: -0.146 local terms energy: -62.198705 where: bonds (distance) C4'-P energy: -12.548 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -12.410 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -13.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -175.794208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.794208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.794208 (E_RNA) where: Base-Base interactions energy: -103.831 where: short stacking energy: -56.033 Base-Backbone interact. energy: -0.463 local terms energy: -71.500370 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -12.761 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -13.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -136.480188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.480188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.480188 (E_RNA) where: Base-Base interactions energy: -76.293 where: short stacking energy: -47.991 Base-Backbone interact. energy: -0.103 local terms energy: -60.084727 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -11.810 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -9.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -126.039631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.039631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.039631 (E_RNA) where: Base-Base interactions energy: -70.341 where: short stacking energy: -37.747 Base-Backbone interact. energy: -0.113 local terms energy: -55.586408 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -11.589 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -7.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -124.151500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.151500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.151500 (E_RNA) where: Base-Base interactions energy: -66.199 where: short stacking energy: -39.242 Base-Backbone interact. energy: -0.547 local terms energy: -57.405638 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -5.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -86.074944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.074944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.074944 (E_RNA) where: Base-Base interactions energy: -34.983 where: short stacking energy: -33.022 Base-Backbone interact. energy: -0.320 local terms energy: -50.772318 where: bonds (distance) C4'-P energy: -9.109 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -6.938 tors. eta vs tors. theta energy: -2.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -73.909702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.909702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.909702 (E_RNA) where: Base-Base interactions energy: -24.525 where: short stacking energy: -19.527 Base-Backbone interact. energy: 1.455 local terms energy: -50.839440 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -12.015 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: 5.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -79.149997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.149997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.149997 (E_RNA) where: Base-Base interactions energy: -29.020 where: short stacking energy: -25.151 Base-Backbone interact. energy: -0.155 local terms energy: -49.975074 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -8.402 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -2.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -218.632654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.632654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.632654 (E_RNA) where: Base-Base interactions energy: -140.982 where: short stacking energy: -67.947 Base-Backbone interact. energy: -1.323 local terms energy: -76.327169 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -16.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -210.534787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.534787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.534787 (E_RNA) where: Base-Base interactions energy: -134.835 where: short stacking energy: -60.946 Base-Backbone interact. energy: -0.298 local terms energy: -75.401953 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -13.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -197.371866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.371866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.371866 (E_RNA) where: Base-Base interactions energy: -120.313 where: short stacking energy: -62.406 Base-Backbone interact. energy: -0.022 local terms energy: -77.036819 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: -16.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -160.094210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.094210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.094210 (E_RNA) where: Base-Base interactions energy: -93.652 where: short stacking energy: -53.313 Base-Backbone interact. energy: -0.192 local terms energy: -66.250224 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -14.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -179.242430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.242430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.242430 (E_RNA) where: Base-Base interactions energy: -111.929 where: short stacking energy: -56.347 Base-Backbone interact. energy: -0.429 local terms energy: -66.884053 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -11.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -102.822768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.822768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.822768 (E_RNA) where: Base-Base interactions energy: -40.567 where: short stacking energy: -26.777 Base-Backbone interact. energy: -1.204 local terms energy: -61.052403 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -4.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -95.320207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.320207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.320207 (E_RNA) where: Base-Base interactions energy: -43.089 where: short stacking energy: -34.311 Base-Backbone interact. energy: -0.464 local terms energy: -51.767195 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -4.140 tors. eta vs tors. theta energy: -3.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -90.516276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.516276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.516276 (E_RNA) where: Base-Base interactions energy: -44.655 where: short stacking energy: -35.773 Base-Backbone interact. energy: -0.144 local terms energy: -45.717919 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -6.378 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -4.714 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: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -78.800626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.800626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.800626 (E_RNA) where: Base-Base interactions energy: -32.853 where: short stacking energy: -20.019 Base-Backbone interact. energy: -0.344 local terms energy: -45.603675 where: bonds (distance) C4'-P energy: -12.699 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -8.940 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -3.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -89.730134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.730134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.730134 (E_RNA) where: Base-Base interactions energy: -37.811 where: short stacking energy: -28.834 Base-Backbone interact. energy: -0.096 local terms energy: -51.822879 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -10.655 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -1.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -210.060958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.060958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.060958 (E_RNA) where: Base-Base interactions energy: -133.851 where: short stacking energy: -61.559 Base-Backbone interact. energy: -0.263 local terms energy: -75.947034 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -15.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -200.686362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.686362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.686362 (E_RNA) where: Base-Base interactions energy: -127.694 where: short stacking energy: -60.751 Base-Backbone interact. energy: 0.034 local terms energy: -73.025912 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -20.122 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: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -208.603804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.603804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.603804 (E_RNA) where: Base-Base interactions energy: -135.215 where: short stacking energy: -56.202 Base-Backbone interact. energy: -0.970 local terms energy: -72.418682 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -10.108 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: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -165.007132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.007132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.007132 (E_RNA) where: Base-Base interactions energy: -104.043 where: short stacking energy: -52.315 Base-Backbone interact. energy: -0.152 local terms energy: -60.811485 where: bonds (distance) C4'-P energy: -11.411 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -8.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -148.833457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.833457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.833457 (E_RNA) where: Base-Base interactions energy: -84.595 where: short stacking energy: -48.753 Base-Backbone interact. energy: 1.256 local terms energy: -65.494693 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -11.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -104.792812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.792812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.792812 (E_RNA) where: Base-Base interactions energy: -52.388 where: short stacking energy: -38.049 Base-Backbone interact. energy: -0.309 local terms energy: -52.096185 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -10.848 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -4.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -96.146423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.146423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.146423 (E_RNA) where: Base-Base interactions energy: -40.487 where: short stacking energy: -33.823 Base-Backbone interact. energy: -0.207 local terms energy: -55.452123 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -12.044 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: -6.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -85.112917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.112917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.112917 (E_RNA) where: Base-Base interactions energy: -36.201 where: short stacking energy: -26.634 Base-Backbone interact. energy: 1.819 local terms energy: -50.730906 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -10.052 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -0.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -72.887138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.887138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.887138 (E_RNA) where: Base-Base interactions energy: -27.077 where: short stacking energy: -18.827 Base-Backbone interact. energy: -0.210 local terms energy: -45.599412 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -9.573 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: 4.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -76.804453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.804453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.804453 (E_RNA) where: Base-Base interactions energy: -27.997 where: short stacking energy: -27.997 Base-Backbone interact. energy: -0.116 local terms energy: -48.691506 where: bonds (distance) C4'-P energy: -12.124 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -11.208 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: -3.337 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: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -215.439560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.439560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.439560 (E_RNA) where: Base-Base interactions energy: -147.131 where: short stacking energy: -65.584 Base-Backbone interact. energy: -0.255 local terms energy: -68.053434 where: bonds (distance) C4'-P energy: -11.449 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -15.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -211.738505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.738505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.738505 (E_RNA) where: Base-Base interactions energy: -136.490 where: short stacking energy: -73.698 Base-Backbone interact. energy: -1.206 local terms energy: -74.042297 where: bonds (distance) C4'-P energy: -10.749 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -20.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -208.664720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.664720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.664720 (E_RNA) where: Base-Base interactions energy: -141.743 where: short stacking energy: -67.656 Base-Backbone interact. energy: -0.616 local terms energy: -66.305322 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -11.287 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -15.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -167.425726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.425726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.425726 (E_RNA) where: Base-Base interactions energy: -107.372 where: short stacking energy: -54.631 Base-Backbone interact. energy: -0.092 local terms energy: -59.961882 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -12.489 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -7.609 tors. eta vs tors. theta energy: -10.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -149.897729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.897729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.897729 (E_RNA) where: Base-Base interactions energy: -85.258 where: short stacking energy: -48.013 Base-Backbone interact. energy: -0.028 local terms energy: -64.612425 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -8.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -96.927474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.927474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.927474 (E_RNA) where: Base-Base interactions energy: -42.168 where: short stacking energy: -40.447 Base-Backbone interact. energy: -0.944 local terms energy: -53.815816 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -10.325 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -4.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -91.171744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.171744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.171744 (E_RNA) where: Base-Base interactions energy: -41.765 where: short stacking energy: -27.012 Base-Backbone interact. energy: -0.352 local terms energy: -49.055017 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -11.405 flat angles P-C4'-P energy: -7.203 tors. eta vs tors. theta energy: -2.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -91.149974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.149974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.149974 (E_RNA) where: Base-Base interactions energy: -37.212 where: short stacking energy: -25.787 Base-Backbone interact. energy: -0.132 local terms energy: -53.806367 where: bonds (distance) C4'-P energy: -11.912 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: 0.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -87.236700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.236700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.236700 (E_RNA) where: Base-Base interactions energy: -34.878 where: short stacking energy: -33.677 Base-Backbone interact. energy: -0.102 local terms energy: -52.256585 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -12.645 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -1.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -76.027153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.027153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.027153 (E_RNA) where: Base-Base interactions energy: -34.621 where: short stacking energy: -31.686 Base-Backbone interact. energy: 1.340 local terms energy: -42.745829 where: bonds (distance) C4'-P energy: -11.270 bonds (distance) P-C4' energy: -12.574 flat angles C4'-P-C4' energy: -12.886 flat angles P-C4'-P energy: -2.753 tors. eta vs tors. theta energy: -3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -219.311677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.311677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.311677 (E_RNA) where: Base-Base interactions energy: -138.404 where: short stacking energy: -72.022 Base-Backbone interact. energy: -0.578 local terms energy: -80.329206 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -206.004168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.004168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.004168 (E_RNA) where: Base-Base interactions energy: -138.697 where: short stacking energy: -57.796 Base-Backbone interact. energy: -1.147 local terms energy: -66.160557 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -14.755 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -13.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -179.319445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.319445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.319445 (E_RNA) where: Base-Base interactions energy: -113.578 where: short stacking energy: -62.254 Base-Backbone interact. energy: -0.469 local terms energy: -65.272331 where: bonds (distance) C4'-P energy: -8.003 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -17.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -202.645872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.645872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.645872 (E_RNA) where: Base-Base interactions energy: -132.036 where: short stacking energy: -62.850 Base-Backbone interact. energy: -0.003 local terms energy: -70.606401 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -11.574 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -20.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -142.286446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.286446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.286446 (E_RNA) where: Base-Base interactions energy: -80.350 where: short stacking energy: -35.817 Base-Backbone interact. energy: -0.163 local terms energy: -61.774115 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -5.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -106.633589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.633589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.633589 (E_RNA) where: Base-Base interactions energy: -55.709 where: short stacking energy: -34.009 Base-Backbone interact. energy: 0.085 local terms energy: -51.008909 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -2.945 tors. eta vs tors. theta energy: -4.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -121.311537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.311537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.311537 (E_RNA) where: Base-Base interactions energy: -69.314 where: short stacking energy: -35.013 Base-Backbone interact. energy: -0.635 local terms energy: -51.362513 where: bonds (distance) C4'-P energy: -10.658 bonds (distance) P-C4' energy: -12.219 flat angles C4'-P-C4' energy: -13.174 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -6.815 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: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -83.081644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.081644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.081644 (E_RNA) where: Base-Base interactions energy: -40.454 where: short stacking energy: -40.454 Base-Backbone interact. energy: 1.426 local terms energy: -44.054281 where: bonds (distance) C4'-P energy: -9.184 bonds (distance) P-C4' energy: -12.004 flat angles C4'-P-C4' energy: -10.837 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -2.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -77.526504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.526504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.526504 (E_RNA) where: Base-Base interactions energy: -20.108 where: short stacking energy: -20.108 Base-Backbone interact. energy: -0.173 local terms energy: -57.245784 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: 0.486 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: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -74.070576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.070576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.070576 (E_RNA) where: Base-Base interactions energy: -30.182 where: short stacking energy: -23.745 Base-Backbone interact. energy: -0.309 local terms energy: -43.579498 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -11.066 flat angles P-C4'-P energy: -5.762 tors. eta vs tors. theta energy: -0.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -207.791253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.791253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.791253 (E_RNA) where: Base-Base interactions energy: -127.936 where: short stacking energy: -65.758 Base-Backbone interact. energy: 0.166 local terms energy: -80.021024 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -22.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -208.280085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.280085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.280085 (E_RNA) where: Base-Base interactions energy: -137.542 where: short stacking energy: -66.216 Base-Backbone interact. energy: -0.009 local terms energy: -70.728583 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -12.909 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -14.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -189.461043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.461043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.461043 (E_RNA) where: Base-Base interactions energy: -117.027 where: short stacking energy: -66.005 Base-Backbone interact. energy: -0.133 local terms energy: -72.301288 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -10.908 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -15.829 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: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -200.598233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.598233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.598233 (E_RNA) where: Base-Base interactions energy: -127.538 where: short stacking energy: -68.497 Base-Backbone interact. energy: -0.001 local terms energy: -73.059988 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -10.619 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -18.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -136.106730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.106730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.106730 (E_RNA) where: Base-Base interactions energy: -80.104 where: short stacking energy: -40.563 Base-Backbone interact. energy: -1.109 local terms energy: -54.894017 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -12.956 flat angles C4'-P-C4' energy: -12.035 flat angles P-C4'-P energy: -5.755 tors. eta vs tors. theta energy: -9.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -151.188183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.188183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.188183 (E_RNA) where: Base-Base interactions energy: -99.853 where: short stacking energy: -45.567 Base-Backbone interact. energy: -0.215 local terms energy: -51.120842 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -9.068 flat angles C4'-P-C4' energy: -8.485 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -9.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -86.142132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.142132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.142132 (E_RNA) where: Base-Base interactions energy: -34.905 where: short stacking energy: -31.079 Base-Backbone interact. energy: -0.036 local terms energy: -51.201354 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -11.834 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -1.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -90.568672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.568672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.568672 (E_RNA) where: Base-Base interactions energy: -42.025 where: short stacking energy: -34.646 Base-Backbone interact. energy: -0.128 local terms energy: -48.415120 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -13.361 flat angles C4'-P-C4' energy: -11.920 flat angles P-C4'-P energy: -5.289 tors. eta vs tors. theta energy: -3.772 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: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -82.825752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.825752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.825752 (E_RNA) where: Base-Base interactions energy: -32.819 where: short stacking energy: -15.786 Base-Backbone interact. energy: -0.964 local terms energy: -49.042907 where: bonds (distance) C4'-P energy: -9.590 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -12.014 flat angles P-C4'-P energy: -11.319 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: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -81.158090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.158090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.158090 (E_RNA) where: Base-Base interactions energy: -30.191 where: short stacking energy: -21.015 Base-Backbone interact. energy: -0.428 local terms energy: -50.539436 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: 1.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -210.025367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.025367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.025367 (E_RNA) where: Base-Base interactions energy: -135.226 where: short stacking energy: -63.682 Base-Backbone interact. energy: -0.014 local terms energy: -74.785626 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -13.832 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -16.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -209.598834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.598834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.598834 (E_RNA) where: Base-Base interactions energy: -132.537 where: short stacking energy: -70.087 Base-Backbone interact. energy: -0.051 local terms energy: -77.011189 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -20.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -184.020811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.020811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.020811 (E_RNA) where: Base-Base interactions energy: -109.277 where: short stacking energy: -61.259 Base-Backbone interact. energy: -0.310 local terms energy: -74.433475 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -15.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -172.150779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.150779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.150779 (E_RNA) where: Base-Base interactions energy: -105.100 where: short stacking energy: -56.116 Base-Backbone interact. energy: -0.002 local terms energy: -67.049436 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -11.691 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -16.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -157.254587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.254587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.254587 (E_RNA) where: Base-Base interactions energy: -101.746 where: short stacking energy: -55.236 Base-Backbone interact. energy: 0.393 local terms energy: -55.901182 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -6.767 tors. eta vs tors. theta energy: -5.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -154.948086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.948086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.948086 (E_RNA) where: Base-Base interactions energy: -94.223 where: short stacking energy: -53.455 Base-Backbone interact. energy: 0.413 local terms energy: -61.138635 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -12.403 flat angles C4'-P-C4' energy: -11.574 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: -15.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -100.394918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.394918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.394918 (E_RNA) where: Base-Base interactions energy: -43.223 where: short stacking energy: -30.192 Base-Backbone interact. energy: -0.714 local terms energy: -56.457864 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -13.571 flat angles C4'-P-C4' energy: -10.451 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: -9.797 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: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -94.446191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.446191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.446191 (E_RNA) where: Base-Base interactions energy: -36.784 where: short stacking energy: -33.447 Base-Backbone interact. energy: -0.123 local terms energy: -57.539124 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -14.206 flat angles C4'-P-C4' energy: -12.002 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -7.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -83.427928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.427928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.427928 (E_RNA) where: Base-Base interactions energy: -29.737 where: short stacking energy: -29.737 Base-Backbone interact. energy: -0.129 local terms energy: -53.561947 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -10.089 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: -2.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -84.765009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.765009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.765009 (E_RNA) where: Base-Base interactions energy: -40.037 where: short stacking energy: -22.667 Base-Backbone interact. energy: -0.448 local terms energy: -44.280631 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -10.020 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: 2.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -206.374216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.374216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.374216 (E_RNA) where: Base-Base interactions energy: -133.706 where: short stacking energy: -62.523 Base-Backbone interact. energy: -0.275 local terms energy: -72.393193 where: bonds (distance) C4'-P energy: -11.478 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -16.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -208.984130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.984130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.984130 (E_RNA) where: Base-Base interactions energy: -132.377 where: short stacking energy: -68.120 Base-Backbone interact. energy: -0.091 local terms energy: -76.516351 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -20.031 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: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -201.554209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.554209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.554209 (E_RNA) where: Base-Base interactions energy: -129.061 where: short stacking energy: -73.323 Base-Backbone interact. energy: -0.079 local terms energy: -72.415023 where: bonds (distance) C4'-P energy: -11.267 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -12.571 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -23.485 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: 249 Temperature: 1.050000 Total energy: -171.044187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.044187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.044187 (E_RNA) where: Base-Base interactions energy: -104.077 where: short stacking energy: -48.488 Base-Backbone interact. energy: -0.066 local terms energy: -66.900913 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -12.460 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: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -149.378127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.378127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.378127 (E_RNA) where: Base-Base interactions energy: -95.786 where: short stacking energy: -54.643 Base-Backbone interact. energy: 0.919 local terms energy: -54.511432 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -13.203 flat angles P-C4'-P energy: -2.566 tors. eta vs tors. theta energy: -9.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -151.855726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.855726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.855726 (E_RNA) where: Base-Base interactions energy: -98.674 where: short stacking energy: -63.119 Base-Backbone interact. energy: -0.020 local terms energy: -53.161088 where: bonds (distance) C4'-P energy: -8.508 bonds (distance) P-C4' energy: -10.995 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -6.488 tors. eta vs tors. theta energy: -14.195 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: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -93.772057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.772057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.772057 (E_RNA) where: Base-Base interactions energy: -42.883 where: short stacking energy: -37.963 Base-Backbone interact. energy: -0.090 local terms energy: -50.799326 where: bonds (distance) C4'-P energy: -7.860 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -5.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -88.030611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.030611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.030611 (E_RNA) where: Base-Base interactions energy: -30.012 where: short stacking energy: -29.938 Base-Backbone interact. energy: -0.082 local terms energy: -57.936317 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -11.736 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -3.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -79.832286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.832286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.832286 (E_RNA) where: Base-Base interactions energy: -35.656 where: short stacking energy: -21.778 Base-Backbone interact. energy: -1.016 local terms energy: -43.159811 where: bonds (distance) C4'-P energy: -11.250 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -10.419 flat angles P-C4'-P energy: -6.217 tors. eta vs tors. theta energy: 2.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -70.104603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.104603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.104603 (E_RNA) where: Base-Base interactions energy: -36.457 where: short stacking energy: -22.087 Base-Backbone interact. energy: -1.883 local terms energy: -31.764842 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -8.681 flat angles P-C4'-P energy: -2.160 tors. eta vs tors. theta energy: 1.933 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: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -202.625913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.625913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.625913 (E_RNA) where: Base-Base interactions energy: -137.774 where: short stacking energy: -60.715 Base-Backbone interact. energy: -1.267 local terms energy: -63.585054 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -12.045 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -14.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -204.129263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.129263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.129263 (E_RNA) where: Base-Base interactions energy: -137.247 where: short stacking energy: -65.464 Base-Backbone interact. energy: -0.968 local terms energy: -65.914820 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -9.095 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -19.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -170.682836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.682836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.682836 (E_RNA) where: Base-Base interactions energy: -108.200 where: short stacking energy: -65.089 Base-Backbone interact. energy: -0.194 local terms energy: -62.288815 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -16.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -195.072707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.072707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.072707 (E_RNA) where: Base-Base interactions energy: -122.302 where: short stacking energy: -67.544 Base-Backbone interact. energy: -0.607 local terms energy: -72.164599 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -18.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -137.530488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.530488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.530488 (E_RNA) where: Base-Base interactions energy: -99.183 where: short stacking energy: -42.560 Base-Backbone interact. energy: -0.216 local terms energy: -38.132135 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -7.875 flat angles C4'-P-C4' energy: -7.456 flat angles P-C4'-P energy: -0.691 tors. eta vs tors. theta energy: -5.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -152.165028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.165028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.165028 (E_RNA) where: Base-Base interactions energy: -88.838 where: short stacking energy: -42.995 Base-Backbone interact. energy: 1.429 local terms energy: -64.756000 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -6.143 tors. eta vs tors. theta energy: -11.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -104.131584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.131584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.131584 (E_RNA) where: Base-Base interactions energy: -53.052 where: short stacking energy: -27.149 Base-Backbone interact. energy: -0.170 local terms energy: -50.909876 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -10.080 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -0.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -87.918484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.918484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.918484 (E_RNA) where: Base-Base interactions energy: -36.226 where: short stacking energy: -23.521 Base-Backbone interact. energy: -0.221 local terms energy: -51.470751 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -9.377 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -3.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -87.461068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.461068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.461068 (E_RNA) where: Base-Base interactions energy: -36.978 where: short stacking energy: -31.543 Base-Backbone interact. energy: -0.099 local terms energy: -50.384289 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -11.561 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: -0.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -100.259982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.259982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.259982 (E_RNA) where: Base-Base interactions energy: -53.315 where: short stacking energy: -28.893 Base-Backbone interact. energy: -0.208 local terms energy: -46.736698 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -9.316 flat angles C4'-P-C4' energy: -7.593 flat angles P-C4'-P energy: -10.553 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: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -211.741586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.741586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.741586 (E_RNA) where: Base-Base interactions energy: -135.556 where: short stacking energy: -61.767 Base-Backbone interact. energy: -0.580 local terms energy: -75.604691 where: bonds (distance) C4'-P energy: -11.614 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -19.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -201.311143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.311143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.311143 (E_RNA) where: Base-Base interactions energy: -131.862 where: short stacking energy: -56.991 Base-Backbone interact. energy: -0.128 local terms energy: -69.321503 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -15.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -174.750960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.750960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.750960 (E_RNA) where: Base-Base interactions energy: -104.341 where: short stacking energy: -58.802 Base-Backbone interact. energy: -0.037 local terms energy: -70.373299 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -11.531 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -17.397 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: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -197.413674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.413674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.413674 (E_RNA) where: Base-Base interactions energy: -132.279 where: short stacking energy: -65.017 Base-Backbone interact. energy: -0.698 local terms energy: -64.436655 where: bonds (distance) C4'-P energy: -12.228 bonds (distance) P-C4' energy: -11.783 flat angles C4'-P-C4' energy: -13.820 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -16.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -141.599934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.599934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.599934 (E_RNA) where: Base-Base interactions energy: -84.285 where: short stacking energy: -41.685 Base-Backbone interact. energy: -0.307 local terms energy: -57.008035 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -13.053 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -6.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -122.753881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.753881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.753881 (E_RNA) where: Base-Base interactions energy: -74.949 where: short stacking energy: -35.212 Base-Backbone interact. energy: 1.128 local terms energy: -48.932436 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -14.031 flat angles C4'-P-C4' energy: -9.721 flat angles P-C4'-P energy: -6.964 tors. eta vs tors. theta energy: -5.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -148.404302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.404302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.404302 (E_RNA) where: Base-Base interactions energy: -89.850 where: short stacking energy: -41.292 Base-Backbone interact. energy: -0.229 local terms energy: -58.324606 where: bonds (distance) C4'-P energy: -9.395 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -7.996 tors. eta vs tors. theta energy: -11.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -96.699263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.699263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.699263 (E_RNA) where: Base-Base interactions energy: -46.972 where: short stacking energy: -44.481 Base-Backbone interact. energy: -0.041 local terms energy: -49.685477 where: bonds (distance) C4'-P energy: -11.905 bonds (distance) P-C4' energy: -10.412 flat angles C4'-P-C4' energy: -11.049 flat angles P-C4'-P energy: -8.297 tors. eta vs tors. theta energy: -8.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -85.139052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.139052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.139052 (E_RNA) where: Base-Base interactions energy: -29.415 where: short stacking energy: -22.083 Base-Backbone interact. energy: -0.013 local terms energy: -55.711691 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: 1.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -73.167383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.167383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.167383 (E_RNA) where: Base-Base interactions energy: -23.982 where: short stacking energy: -22.118 Base-Backbone interact. energy: -0.163 local terms energy: -49.022241 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -9.922 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: 1.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -205.528700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.528700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.528700 (E_RNA) where: Base-Base interactions energy: -133.064 where: short stacking energy: -56.704 Base-Backbone interact. energy: -1.036 local terms energy: -71.429450 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -14.646 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: 252 Temperature: 0.950000 Total energy: -207.097606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.097606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.097606 (E_RNA) where: Base-Base interactions energy: -132.398 where: short stacking energy: -67.300 Base-Backbone interact. energy: -0.002 local terms energy: -74.697544 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -13.064 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -18.348 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: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -199.733185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.733185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.733185 (E_RNA) where: Base-Base interactions energy: -121.972 where: short stacking energy: -55.318 Base-Backbone interact. energy: -1.711 local terms energy: -76.049756 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -19.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -165.754564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.754564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.754564 (E_RNA) where: Base-Base interactions energy: -99.838 where: short stacking energy: -55.205 Base-Backbone interact. energy: -0.049 local terms energy: -65.867510 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -12.815 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -12.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -156.384400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.384400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.384400 (E_RNA) where: Base-Base interactions energy: -94.644 where: short stacking energy: -50.071 Base-Backbone interact. energy: -0.107 local terms energy: -61.632746 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -11.512 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -10.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -151.574031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.574031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.574031 (E_RNA) where: Base-Base interactions energy: -88.216 where: short stacking energy: -43.095 Base-Backbone interact. energy: -0.246 local terms energy: -63.111972 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -13.841 flat angles P-C4'-P energy: -7.123 tors. eta vs tors. theta energy: -12.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -86.656992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.656992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.656992 (E_RNA) where: Base-Base interactions energy: -32.675 where: short stacking energy: -29.524 Base-Backbone interact. energy: -0.157 local terms energy: -53.825296 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -9.883 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -5.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -123.759787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.759787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.759787 (E_RNA) where: Base-Base interactions energy: -74.948 where: short stacking energy: -44.112 Base-Backbone interact. energy: -0.088 local terms energy: -48.724020 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -5.218 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -5.543 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: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -80.352879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.352879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.352879 (E_RNA) where: Base-Base interactions energy: -31.959 where: short stacking energy: -31.483 Base-Backbone interact. energy: 3.724 local terms energy: -52.117996 where: bonds (distance) C4'-P energy: -11.618 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -7.044 tors. eta vs tors. theta energy: -5.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -91.235781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.235781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.235781 (E_RNA) where: Base-Base interactions energy: -42.759 where: short stacking energy: -21.754 Base-Backbone interact. energy: -0.367 local terms energy: -48.109904 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -5.180 tors. eta vs tors. theta energy: 0.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -222.734767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.734767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.734767 (E_RNA) where: Base-Base interactions energy: -151.109 where: short stacking energy: -61.004 Base-Backbone interact. energy: -3.239 local terms energy: -68.386577 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -13.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -204.624505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.624505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.624505 (E_RNA) where: Base-Base interactions energy: -133.967 where: short stacking energy: -69.347 Base-Backbone interact. energy: 0.349 local terms energy: -71.006516 where: bonds (distance) C4'-P energy: -9.106 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -17.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -196.707809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.707809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.707809 (E_RNA) where: Base-Base interactions energy: -124.411 where: short stacking energy: -61.707 Base-Backbone interact. energy: 0.725 local terms energy: -73.022335 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -16.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -169.604781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.604781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.604781 (E_RNA) where: Base-Base interactions energy: -95.380 where: short stacking energy: -47.312 Base-Backbone interact. energy: -0.071 local terms energy: -74.154570 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -14.293 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: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -132.079347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.079347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.079347 (E_RNA) where: Base-Base interactions energy: -75.387 where: short stacking energy: -48.179 Base-Backbone interact. energy: -0.115 local terms energy: -56.577459 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -9.587 flat angles P-C4'-P energy: -8.090 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: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -161.875803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.875803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.875803 (E_RNA) where: Base-Base interactions energy: -90.630 where: short stacking energy: -44.121 Base-Backbone interact. energy: -0.144 local terms energy: -71.101724 where: bonds (distance) C4'-P energy: -12.295 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -12.974 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -16.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -99.716218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.716218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.716218 (E_RNA) where: Base-Base interactions energy: -41.536 where: short stacking energy: -36.874 Base-Backbone interact. energy: 0.328 local terms energy: -58.507882 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -10.630 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: -8.937 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: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -153.278825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.278825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.278825 (E_RNA) where: Base-Base interactions energy: -90.394 where: short stacking energy: -56.357 Base-Backbone interact. energy: -0.064 local terms energy: -62.821289 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -11.687 flat angles C4'-P-C4' energy: -12.179 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -14.486 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: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -84.572731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.572731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.572731 (E_RNA) where: Base-Base interactions energy: -30.965 where: short stacking energy: -28.915 Base-Backbone interact. energy: -0.000 local terms energy: -53.607604 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -9.650 flat angles P-C4'-P energy: -5.233 tors. eta vs tors. theta energy: -7.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -72.305546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.305546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.305546 (E_RNA) where: Base-Base interactions energy: -22.424 where: short stacking energy: -22.424 Base-Backbone interact. energy: -0.301 local terms energy: -49.581097 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -11.788 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: 2.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -207.258050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.258050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.258050 (E_RNA) where: Base-Base interactions energy: -133.141 where: short stacking energy: -61.893 Base-Backbone interact. energy: -0.083 local terms energy: -74.034292 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -18.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -207.335753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.335753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.335753 (E_RNA) where: Base-Base interactions energy: -138.880 where: short stacking energy: -61.848 Base-Backbone interact. energy: -0.114 local terms energy: -68.341739 where: bonds (distance) C4'-P energy: -11.035 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -17.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -207.585887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.585887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.585887 (E_RNA) where: Base-Base interactions energy: -129.860 where: short stacking energy: -59.250 Base-Backbone interact. energy: -1.902 local terms energy: -75.823330 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -19.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -164.033147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.033147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.033147 (E_RNA) where: Base-Base interactions energy: -102.881 where: short stacking energy: -61.716 Base-Backbone interact. energy: -0.766 local terms energy: -60.386495 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -13.657 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -3.375 tors. eta vs tors. theta energy: -13.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -166.453520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.453520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.453520 (E_RNA) where: Base-Base interactions energy: -105.919 where: short stacking energy: -58.990 Base-Backbone interact. energy: -0.364 local terms energy: -60.170318 where: bonds (distance) C4'-P energy: -9.309 bonds (distance) P-C4' energy: -13.854 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -6.860 tors. eta vs tors. theta energy: -11.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -133.628703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.628703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.628703 (E_RNA) where: Base-Base interactions energy: -79.895 where: short stacking energy: -42.584 Base-Backbone interact. energy: -0.223 local terms energy: -53.510243 where: bonds (distance) C4'-P energy: -10.244 bonds (distance) P-C4' energy: -12.744 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -8.160 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: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -149.680944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.680944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.680944 (E_RNA) where: Base-Base interactions energy: -79.157 where: short stacking energy: -48.840 Base-Backbone interact. energy: -0.072 local terms energy: -70.452283 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -12.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -97.836127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.836127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.836127 (E_RNA) where: Base-Base interactions energy: -38.253 where: short stacking energy: -37.646 Base-Backbone interact. energy: -0.008 local terms energy: -59.575267 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -10.193 flat angles P-C4'-P energy: -5.947 tors. eta vs tors. theta energy: -11.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -83.411684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.411684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.411684 (E_RNA) where: Base-Base interactions energy: -39.669 where: short stacking energy: -27.090 Base-Backbone interact. energy: -0.013 local terms energy: -43.729689 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -12.969 flat angles C4'-P-C4' energy: -11.349 flat angles P-C4'-P energy: -6.768 tors. eta vs tors. theta energy: -0.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -82.336884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.336884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.336884 (E_RNA) where: Base-Base interactions energy: -32.344 where: short stacking energy: -23.919 Base-Backbone interact. energy: -0.534 local terms energy: -49.458278 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -7.932 tors. eta vs tors. theta energy: -0.245 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: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -217.014655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.014655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.014655 (E_RNA) where: Base-Base interactions energy: -144.219 where: short stacking energy: -73.578 Base-Backbone interact. energy: -0.983 local terms energy: -71.813111 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -16.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -203.110817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.110817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.110817 (E_RNA) where: Base-Base interactions energy: -128.132 where: short stacking energy: -66.294 Base-Backbone interact. energy: -0.001 local terms energy: -74.977967 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -20.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -205.414592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.414592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.414592 (E_RNA) where: Base-Base interactions energy: -132.449 where: short stacking energy: -59.644 Base-Backbone interact. energy: -0.417 local terms energy: -72.548135 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -14.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -173.203757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.203757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.203757 (E_RNA) where: Base-Base interactions energy: -105.770 where: short stacking energy: -56.109 Base-Backbone interact. energy: -0.006 local terms energy: -67.427905 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -12.354 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -13.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -147.997004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.997004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.997004 (E_RNA) where: Base-Base interactions energy: -81.054 where: short stacking energy: -48.327 Base-Backbone interact. energy: -1.069 local terms energy: -65.873534 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -13.069 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -11.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -147.759304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.759304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.759304 (E_RNA) where: Base-Base interactions energy: -86.491 where: short stacking energy: -40.492 Base-Backbone interact. energy: -0.823 local terms energy: -60.445612 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -11.431 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -10.094 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: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -130.587309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.587309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.587309 (E_RNA) where: Base-Base interactions energy: -73.704 where: short stacking energy: -40.080 Base-Backbone interact. energy: -0.089 local terms energy: -56.794298 where: bonds (distance) C4'-P energy: -12.066 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -14.217 flat angles P-C4'-P energy: -7.713 tors. eta vs tors. theta energy: -7.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -89.715421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.715421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.715421 (E_RNA) where: Base-Base interactions energy: -36.911 where: short stacking energy: -30.379 Base-Backbone interact. energy: -0.087 local terms energy: -52.717751 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -6.185 tors. eta vs tors. theta energy: -3.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -82.148581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.148581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.148581 (E_RNA) where: Base-Base interactions energy: -26.095 where: short stacking energy: -24.237 Base-Backbone interact. energy: -0.164 local terms energy: -55.889460 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -10.026 flat angles P-C4'-P energy: -10.749 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: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -83.984064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.984064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.984064 (E_RNA) where: Base-Base interactions energy: -28.379 where: short stacking energy: -26.669 Base-Backbone interact. energy: -0.270 local terms energy: -55.335560 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -9.037 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -7.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -213.077193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.077193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.077193 (E_RNA) where: Base-Base interactions energy: -137.725 where: short stacking energy: -67.302 Base-Backbone interact. energy: -0.054 local terms energy: -75.298435 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -18.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -205.058842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.058842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.058842 (E_RNA) where: Base-Base interactions energy: -131.776 where: short stacking energy: -64.931 Base-Backbone interact. energy: 0.385 local terms energy: -73.668398 where: bonds (distance) C4'-P energy: -10.977 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -16.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -196.810347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.810347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.810347 (E_RNA) where: Base-Base interactions energy: -130.771 where: short stacking energy: -53.200 Base-Backbone interact. energy: -0.131 local terms energy: -65.908173 where: bonds (distance) C4'-P energy: -8.928 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -13.947 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: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -180.176356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.176356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.176356 (E_RNA) where: Base-Base interactions energy: -99.637 where: short stacking energy: -60.787 Base-Backbone interact. energy: -0.027 local terms energy: -80.511845 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -19.554 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: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -143.380966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.380966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.380966 (E_RNA) where: Base-Base interactions energy: -78.562 where: short stacking energy: -38.493 Base-Backbone interact. energy: -0.826 local terms energy: -63.993227 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -7.595 tors. eta vs tors. theta energy: -9.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -150.240486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.240486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.240486 (E_RNA) where: Base-Base interactions energy: -92.775 where: short stacking energy: -38.335 Base-Backbone interact. energy: -0.134 local terms energy: -57.331606 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -10.498 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -7.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -104.750858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.750858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.750858 (E_RNA) where: Base-Base interactions energy: -47.556 where: short stacking energy: -47.556 Base-Backbone interact. energy: -0.174 local terms energy: -57.020792 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -11.333 flat angles C4'-P-C4' energy: -9.778 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -11.607 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: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -93.947528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.947528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.947528 (E_RNA) where: Base-Base interactions energy: -39.128 where: short stacking energy: -31.395 Base-Backbone interact. energy: -1.055 local terms energy: -53.764271 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -10.151 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: 0.646 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: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -85.304924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.304924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.304924 (E_RNA) where: Base-Base interactions energy: -34.176 where: short stacking energy: -31.461 Base-Backbone interact. energy: -0.027 local terms energy: -51.101127 where: bonds (distance) C4'-P energy: -11.586 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -10.764 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -4.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -70.885001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.885001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.885001 (E_RNA) where: Base-Base interactions energy: -17.557 where: short stacking energy: -15.476 Base-Backbone interact. energy: -0.438 local terms energy: -52.889840 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -13.256 flat angles C4'-P-C4' energy: -12.881 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -1.633 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: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -212.069261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.069261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.069261 (E_RNA) where: Base-Base interactions energy: -132.206 where: short stacking energy: -72.412 Base-Backbone interact. energy: -0.025 local terms energy: -79.838212 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -21.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -206.084769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.084769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.084769 (E_RNA) where: Base-Base interactions energy: -129.288 where: short stacking energy: -61.620 Base-Backbone interact. energy: -0.042 local terms energy: -76.755228 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -20.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -191.654271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.654271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.654271 (E_RNA) where: Base-Base interactions energy: -122.966 where: short stacking energy: -50.712 Base-Backbone interact. energy: 0.006 local terms energy: -68.694809 where: bonds (distance) C4'-P energy: -11.714 bonds (distance) P-C4' energy: -13.872 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -16.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -184.539050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.539050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.539050 (E_RNA) where: Base-Base interactions energy: -116.956 where: short stacking energy: -58.854 Base-Backbone interact. energy: -0.263 local terms energy: -67.319774 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -11.805 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -17.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -159.280797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.280797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.280797 (E_RNA) where: Base-Base interactions energy: -97.609 where: short stacking energy: -48.755 Base-Backbone interact. energy: 0.645 local terms energy: -62.316951 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -12.792 flat angles C4'-P-C4' energy: -13.567 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -12.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -151.400417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.400417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.400417 (E_RNA) where: Base-Base interactions energy: -98.448 where: short stacking energy: -47.599 Base-Backbone interact. energy: -0.065 local terms energy: -52.887191 where: bonds (distance) C4'-P energy: -10.837 bonds (distance) P-C4' energy: -13.005 flat angles C4'-P-C4' energy: -12.710 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -7.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -95.566164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.566164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.566164 (E_RNA) where: Base-Base interactions energy: -39.981 where: short stacking energy: -39.981 Base-Backbone interact. energy: -0.211 local terms energy: -55.373886 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -12.004 flat angles C4'-P-C4' energy: -12.555 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -4.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -84.317282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.317282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.317282 (E_RNA) where: Base-Base interactions energy: -33.480 where: short stacking energy: -33.480 Base-Backbone interact. energy: -0.205 local terms energy: -50.632959 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: -2.789 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: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -87.053435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.053435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.053435 (E_RNA) where: Base-Base interactions energy: -33.789 where: short stacking energy: -33.789 Base-Backbone interact. energy: -0.618 local terms energy: -52.646848 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -9.351 flat angles P-C4'-P energy: -7.123 tors. eta vs tors. theta energy: -9.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -77.997131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.997131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.997131 (E_RNA) where: Base-Base interactions energy: -30.985 where: short stacking energy: -30.790 Base-Backbone interact. energy: -0.250 local terms energy: -46.762654 where: bonds (distance) C4'-P energy: -7.533 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -13.198 flat angles P-C4'-P energy: -4.609 tors. eta vs tors. theta energy: -6.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -206.696574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.696574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.696574 (E_RNA) where: Base-Base interactions energy: -128.377 where: short stacking energy: -70.682 Base-Backbone interact. energy: -0.280 local terms energy: -78.039454 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -21.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -202.405824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.405824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.405824 (E_RNA) where: Base-Base interactions energy: -122.972 where: short stacking energy: -61.831 Base-Backbone interact. energy: -0.008 local terms energy: -79.425991 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -22.438 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: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -189.615603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.615603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.615603 (E_RNA) where: Base-Base interactions energy: -114.584 where: short stacking energy: -68.456 Base-Backbone interact. energy: -0.171 local terms energy: -74.861480 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -20.080 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: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -187.032059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.032059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.032059 (E_RNA) where: Base-Base interactions energy: -114.477 where: short stacking energy: -56.795 Base-Backbone interact. energy: -0.136 local terms energy: -72.419187 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -15.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -160.252676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.252676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.252676 (E_RNA) where: Base-Base interactions energy: -98.409 where: short stacking energy: -56.661 Base-Backbone interact. energy: -0.127 local terms energy: -61.716882 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -5.259 tors. eta vs tors. theta energy: -12.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -155.504067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.504067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.504067 (E_RNA) where: Base-Base interactions energy: -90.473 where: short stacking energy: -41.904 Base-Backbone interact. energy: -0.212 local terms energy: -64.819108 where: bonds (distance) C4'-P energy: -10.701 bonds (distance) P-C4' energy: -12.502 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -16.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -92.616417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.616417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.616417 (E_RNA) where: Base-Base interactions energy: -37.126 where: short stacking energy: -34.236 Base-Backbone interact. energy: -0.884 local terms energy: -54.606775 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -12.895 flat angles P-C4'-P energy: -3.281 tors. eta vs tors. theta energy: -9.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -96.212419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.212419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.212419 (E_RNA) where: Base-Base interactions energy: -39.664 where: short stacking energy: -39.664 Base-Backbone interact. energy: 0.271 local terms energy: -56.819905 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -8.198 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -8.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -78.280673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.280673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.280673 (E_RNA) where: Base-Base interactions energy: -24.212 where: short stacking energy: -21.451 Base-Backbone interact. energy: -0.135 local terms energy: -53.934159 where: bonds (distance) C4'-P energy: -11.672 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -13.583 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -5.240 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: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -74.572446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.572446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.572446 (E_RNA) where: Base-Base interactions energy: -35.281 where: short stacking energy: -33.020 Base-Backbone interact. energy: 2.095 local terms energy: -41.386370 where: bonds (distance) C4'-P energy: -6.493 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -8.653 flat angles P-C4'-P energy: -7.626 tors. eta vs tors. theta energy: -4.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -211.148133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.148133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.148133 (E_RNA) where: Base-Base interactions energy: -131.566 where: short stacking energy: -71.533 Base-Backbone interact. energy: -0.014 local terms energy: -79.567592 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -22.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -210.013608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.013608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.013608 (E_RNA) where: Base-Base interactions energy: -134.553 where: short stacking energy: -72.905 Base-Backbone interact. energy: -0.159 local terms energy: -75.301985 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -12.930 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -20.841 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: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -175.930982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.930982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.930982 (E_RNA) where: Base-Base interactions energy: -120.617 where: short stacking energy: -48.119 Base-Backbone interact. energy: -0.950 local terms energy: -54.363851 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -3.172 tors. eta vs tors. theta energy: -7.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -177.315301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.315301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.315301 (E_RNA) where: Base-Base interactions energy: -107.337 where: short stacking energy: -57.143 Base-Backbone interact. energy: -0.054 local terms energy: -69.924341 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -16.031 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: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -179.358588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.358588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.358588 (E_RNA) where: Base-Base interactions energy: -112.711 where: short stacking energy: -61.309 Base-Backbone interact. energy: -0.021 local terms energy: -66.626193 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -14.396 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: -15.608 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: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -155.332498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.332498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.332498 (E_RNA) where: Base-Base interactions energy: -92.232 where: short stacking energy: -50.585 Base-Backbone interact. energy: -0.144 local terms energy: -62.956769 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -6.398 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: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -86.956889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.956889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.956889 (E_RNA) where: Base-Base interactions energy: -31.535 where: short stacking energy: -31.820 Base-Backbone interact. energy: -0.276 local terms energy: -55.145930 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -9.796 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -3.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -82.349955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.349955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.349955 (E_RNA) where: Base-Base interactions energy: -31.933 where: short stacking energy: -30.097 Base-Backbone interact. energy: -1.425 local terms energy: -48.991947 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -12.780 flat angles P-C4'-P energy: -5.748 tors. eta vs tors. theta energy: -4.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -78.617096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.617096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.617096 (E_RNA) where: Base-Base interactions energy: -32.065 where: short stacking energy: -24.491 Base-Backbone interact. energy: -0.216 local terms energy: -46.336750 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -13.129 flat angles C4'-P-C4' energy: -8.339 flat angles P-C4'-P energy: -6.260 tors. eta vs tors. theta energy: -4.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -78.035253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.035253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.035253 (E_RNA) where: Base-Base interactions energy: -36.856 where: short stacking energy: -33.162 Base-Backbone interact. energy: -0.158 local terms energy: -41.021773 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -7.672 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -0.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -211.644926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.644926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.644926 (E_RNA) where: Base-Base interactions energy: -131.240 where: short stacking energy: -74.154 Base-Backbone interact. energy: -0.228 local terms energy: -80.177523 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -21.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -203.746540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.746540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.746540 (E_RNA) where: Base-Base interactions energy: -139.501 where: short stacking energy: -62.350 Base-Backbone interact. energy: 5.644 local terms energy: -69.890063 where: bonds (distance) C4'-P energy: -8.729 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -16.415 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: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -152.727572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.727572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.727572 (E_RNA) where: Base-Base interactions energy: -92.518 where: short stacking energy: -48.512 Base-Backbone interact. energy: -0.225 local terms energy: -59.984484 where: bonds (distance) C4'-P energy: -13.370 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -5.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -178.484424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.484424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.484424 (E_RNA) where: Base-Base interactions energy: -114.160 where: short stacking energy: -58.641 Base-Backbone interact. energy: -0.997 local terms energy: -63.327206 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -12.619 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -12.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -167.003546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.003546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.003546 (E_RNA) where: Base-Base interactions energy: -104.070 where: short stacking energy: -61.717 Base-Backbone interact. energy: -0.133 local terms energy: -62.801071 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -14.476 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: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -154.315025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.315025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.315025 (E_RNA) where: Base-Base interactions energy: -97.404 where: short stacking energy: -48.717 Base-Backbone interact. energy: -0.112 local terms energy: -56.798200 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -6.451 tors. eta vs tors. theta energy: -9.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -91.810248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.810248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.810248 (E_RNA) where: Base-Base interactions energy: -42.279 where: short stacking energy: -39.781 Base-Backbone interact. energy: 0.873 local terms energy: -50.404725 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -2.357 tors. eta vs tors. theta energy: -4.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -84.200363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.200363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.200363 (E_RNA) where: Base-Base interactions energy: -31.866 where: short stacking energy: -28.072 Base-Backbone interact. energy: -0.258 local terms energy: -52.077065 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -11.763 flat angles P-C4'-P energy: -8.967 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: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -82.496221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.496221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.496221 (E_RNA) where: Base-Base interactions energy: -28.813 where: short stacking energy: -28.813 Base-Backbone interact. energy: -0.016 local terms energy: -53.666677 where: bonds (distance) C4'-P energy: -9.089 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -4.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -87.768164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.768164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.768164 (E_RNA) where: Base-Base interactions energy: -50.700 where: short stacking energy: -34.506 Base-Backbone interact. energy: 0.037 local terms energy: -37.105389 where: bonds (distance) C4'-P energy: -5.638 bonds (distance) P-C4' energy: -6.760 flat angles C4'-P-C4' energy: -8.153 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -6.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -216.875110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.875110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.875110 (E_RNA) where: Base-Base interactions energy: -136.814 where: short stacking energy: -68.723 Base-Backbone interact. energy: -0.008 local terms energy: -80.052466 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -21.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -204.819651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.819651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.819651 (E_RNA) where: Base-Base interactions energy: -128.675 where: short stacking energy: -68.411 Base-Backbone interact. energy: -0.059 local terms energy: -76.085858 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -20.684 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: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -153.284602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.284602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.284602 (E_RNA) where: Base-Base interactions energy: -82.681 where: short stacking energy: -50.658 Base-Backbone interact. energy: -0.012 local terms energy: -70.592183 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -7.302 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: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -179.542454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.542454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.542454 (E_RNA) where: Base-Base interactions energy: -110.037 where: short stacking energy: -66.247 Base-Backbone interact. energy: -0.147 local terms energy: -69.357763 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -15.399 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: 261 Temperature: 1.100000 Total energy: -154.412724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.412724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.412724 (E_RNA) where: Base-Base interactions energy: -92.327 where: short stacking energy: -58.634 Base-Backbone interact. energy: -0.057 local terms energy: -62.028656 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -11.779 flat angles C4'-P-C4' energy: -11.596 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -13.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -161.080633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.080633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.080633 (E_RNA) where: Base-Base interactions energy: -98.891 where: short stacking energy: -58.304 Base-Backbone interact. energy: -0.197 local terms energy: -61.992858 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -11.910 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -10.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -94.600894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.600894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.600894 (E_RNA) where: Base-Base interactions energy: -35.523 where: short stacking energy: -32.995 Base-Backbone interact. energy: -0.175 local terms energy: -58.902640 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -10.433 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -5.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -98.345687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.345687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.345687 (E_RNA) where: Base-Base interactions energy: -45.979 where: short stacking energy: -41.202 Base-Backbone interact. energy: -0.416 local terms energy: -51.950123 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -12.336 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -4.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -79.729473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.729473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.729473 (E_RNA) where: Base-Base interactions energy: -23.150 where: short stacking energy: -22.047 Base-Backbone interact. energy: -0.460 local terms energy: -56.119910 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -13.093 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -1.603 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: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -86.500621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.500621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.500621 (E_RNA) where: Base-Base interactions energy: -33.640 where: short stacking energy: -32.103 Base-Backbone interact. energy: -0.129 local terms energy: -52.731587 where: bonds (distance) C4'-P energy: -10.029 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -10.655 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -7.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -214.629125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.629125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.629125 (E_RNA) where: Base-Base interactions energy: -136.642 where: short stacking energy: -72.857 Base-Backbone interact. energy: -0.574 local terms energy: -77.413521 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -20.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -207.398397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.398397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.398397 (E_RNA) where: Base-Base interactions energy: -141.235 where: short stacking energy: -60.453 Base-Backbone interact. energy: 3.197 local terms energy: -69.360677 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -12.358 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -18.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -178.080612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.080612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.080612 (E_RNA) where: Base-Base interactions energy: -115.302 where: short stacking energy: -61.817 Base-Backbone interact. energy: -0.218 local terms energy: -62.560952 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -7.934 flat angles C4'-P-C4' energy: -12.913 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -17.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -165.259602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.259602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.259602 (E_RNA) where: Base-Base interactions energy: -105.527 where: short stacking energy: -58.346 Base-Backbone interact. energy: -0.028 local terms energy: -59.704275 where: bonds (distance) C4'-P energy: -10.137 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -12.005 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: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -138.992301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.992301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.992301 (E_RNA) where: Base-Base interactions energy: -83.478 where: short stacking energy: -45.027 Base-Backbone interact. energy: -0.064 local terms energy: -55.450221 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -10.337 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: -8.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -158.577554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.577554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.577554 (E_RNA) where: Base-Base interactions energy: -99.282 where: short stacking energy: -49.119 Base-Backbone interact. energy: -0.629 local terms energy: -58.666616 where: bonds (distance) C4'-P energy: -11.192 bonds (distance) P-C4' energy: -13.058 flat angles C4'-P-C4' energy: -13.243 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -12.061 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: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -96.739128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.739128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.739128 (E_RNA) where: Base-Base interactions energy: -38.250 where: short stacking energy: -33.512 Base-Backbone interact. energy: -0.093 local terms energy: -58.396497 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -12.218 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -2.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -78.112691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.112691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.112691 (E_RNA) where: Base-Base interactions energy: -28.001 where: short stacking energy: -18.452 Base-Backbone interact. energy: -0.200 local terms energy: -49.911943 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -12.611 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -5.599 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: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -84.639646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.639646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.639646 (E_RNA) where: Base-Base interactions energy: -33.405 where: short stacking energy: -29.759 Base-Backbone interact. energy: -0.011 local terms energy: -51.223552 where: bonds (distance) C4'-P energy: -9.234 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -8.271 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: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -85.740514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.740514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.740514 (E_RNA) where: Base-Base interactions energy: -28.373 where: short stacking energy: -28.069 Base-Backbone interact. energy: -0.206 local terms energy: -57.162358 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -6.655 tors. eta vs tors. theta energy: -6.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -208.832683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.832683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.832683 (E_RNA) where: Base-Base interactions energy: -131.351 where: short stacking energy: -71.242 Base-Backbone interact. energy: -0.455 local terms energy: -77.026868 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -11.112 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -21.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -213.149603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.149603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.149603 (E_RNA) where: Base-Base interactions energy: -138.932 where: short stacking energy: -63.099 Base-Backbone interact. energy: -2.172 local terms energy: -72.045618 where: bonds (distance) C4'-P energy: -9.367 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -20.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -167.778685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.778685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.778685 (E_RNA) where: Base-Base interactions energy: -99.322 where: short stacking energy: -50.541 Base-Backbone interact. energy: -0.245 local terms energy: -68.212195 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -11.274 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: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -169.022988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.022988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.022988 (E_RNA) where: Base-Base interactions energy: -105.708 where: short stacking energy: -57.463 Base-Backbone interact. energy: -0.470 local terms energy: -62.845156 where: bonds (distance) C4'-P energy: -10.949 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -11.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -163.156689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.156689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.156689 (E_RNA) where: Base-Base interactions energy: -97.316 where: short stacking energy: -45.304 Base-Backbone interact. energy: -1.447 local terms energy: -64.393106 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -12.114 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -12.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -92.326225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.326225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.326225 (E_RNA) where: Base-Base interactions energy: -36.921 where: short stacking energy: -36.921 Base-Backbone interact. energy: -0.251 local terms energy: -55.153995 where: bonds (distance) C4'-P energy: -11.310 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -2.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -166.889636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.889636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.889636 (E_RNA) where: Base-Base interactions energy: -108.493 where: short stacking energy: -57.192 Base-Backbone interact. energy: -0.015 local terms energy: -58.381942 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -12.278 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -6.015 tors. eta vs tors. theta energy: -10.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -87.435357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.435357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.435357 (E_RNA) where: Base-Base interactions energy: -29.948 where: short stacking energy: -23.593 Base-Backbone interact. energy: -1.385 local terms energy: -56.102115 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -13.048 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -4.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -83.597833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.597833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.597833 (E_RNA) where: Base-Base interactions energy: -37.435 where: short stacking energy: -31.160 Base-Backbone interact. energy: -0.086 local terms energy: -46.076643 where: bonds (distance) C4'-P energy: -10.376 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -12.084 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -5.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -78.519049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.519049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.519049 (E_RNA) where: Base-Base interactions energy: -36.861 where: short stacking energy: -33.092 Base-Backbone interact. energy: -0.025 local terms energy: -41.633068 where: bonds (distance) C4'-P energy: -12.001 bonds (distance) P-C4' energy: -12.100 flat angles C4'-P-C4' energy: -9.070 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -1.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -212.745191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.745191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.745191 (E_RNA) where: Base-Base interactions energy: -128.957 where: short stacking energy: -59.909 Base-Backbone interact. energy: -1.666 local terms energy: -82.121995 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -20.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -194.858601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.858601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.858601 (E_RNA) where: Base-Base interactions energy: -119.919 where: short stacking energy: -60.446 Base-Backbone interact. energy: -0.468 local terms energy: -74.471541 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -19.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -168.390099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.390099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.390099 (E_RNA) where: Base-Base interactions energy: -104.964 where: short stacking energy: -44.055 Base-Backbone interact. energy: -0.815 local terms energy: -62.610451 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -8.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -157.720795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.720795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.720795 (E_RNA) where: Base-Base interactions energy: -92.096 where: short stacking energy: -58.325 Base-Backbone interact. energy: -0.047 local terms energy: -65.577682 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -9.570 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -11.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -154.465311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.465311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.465311 (E_RNA) where: Base-Base interactions energy: -99.647 where: short stacking energy: -52.938 Base-Backbone interact. energy: -0.172 local terms energy: -54.646419 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -13.113 flat angles P-C4'-P energy: -1.530 tors. eta vs tors. theta energy: -8.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -100.053897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.053897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.053897 (E_RNA) where: Base-Base interactions energy: -39.575 where: short stacking energy: -39.575 Base-Backbone interact. energy: -0.728 local terms energy: -59.751019 where: bonds (distance) C4'-P energy: -11.133 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -7.553 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: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -140.607182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.607182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.607182 (E_RNA) where: Base-Base interactions energy: -80.548 where: short stacking energy: -39.429 Base-Backbone interact. energy: -0.632 local terms energy: -59.427597 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -4.849 tors. eta vs tors. theta energy: -11.194 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: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -82.377237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.377237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.377237 (E_RNA) where: Base-Base interactions energy: -35.950 where: short stacking energy: -35.224 Base-Backbone interact. energy: -0.221 local terms energy: -46.205808 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -10.494 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: -1.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -87.606155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.606155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.606155 (E_RNA) where: Base-Base interactions energy: -35.162 where: short stacking energy: -26.942 Base-Backbone interact. energy: -0.206 local terms energy: -52.238784 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -12.164 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -7.182 tors. eta vs tors. theta energy: -2.860 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: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -88.230459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.230459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.230459 (E_RNA) where: Base-Base interactions energy: -35.187 where: short stacking energy: -28.411 Base-Backbone interact. energy: -0.005 local terms energy: -53.038672 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -5.738 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: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -211.456814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.456814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.456814 (E_RNA) where: Base-Base interactions energy: -128.878 where: short stacking energy: -67.602 Base-Backbone interact. energy: -1.160 local terms energy: -81.418982 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -20.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -205.660110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.660110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.660110 (E_RNA) where: Base-Base interactions energy: -130.042 where: short stacking energy: -65.205 Base-Backbone interact. energy: -0.175 local terms energy: -75.443088 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -18.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -166.942135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.942135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.942135 (E_RNA) where: Base-Base interactions energy: -103.924 where: short stacking energy: -57.969 Base-Backbone interact. energy: -0.175 local terms energy: -62.843333 where: bonds (distance) C4'-P energy: -11.900 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -13.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -155.783291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.783291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.783291 (E_RNA) where: Base-Base interactions energy: -92.398 where: short stacking energy: -52.632 Base-Backbone interact. energy: -0.084 local terms energy: -63.300864 where: bonds (distance) C4'-P energy: -11.246 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -12.184 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: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -167.541341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.541341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.541341 (E_RNA) where: Base-Base interactions energy: -101.311 where: short stacking energy: -51.417 Base-Backbone interact. energy: -0.103 local terms energy: -66.127587 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -11.419 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -6.101 tors. eta vs tors. theta energy: -18.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -86.939960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.939960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.939960 (E_RNA) where: Base-Base interactions energy: -31.699 where: short stacking energy: -31.699 Base-Backbone interact. energy: -0.135 local terms energy: -55.105249 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -9.335 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -2.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -101.617481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.617481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.617481 (E_RNA) where: Base-Base interactions energy: -47.535 where: short stacking energy: -30.350 Base-Backbone interact. energy: 0.152 local terms energy: -54.233972 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -12.106 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -3.485 tors. eta vs tors. theta energy: -6.237 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: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -84.181409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.181409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.181409 (E_RNA) where: Base-Base interactions energy: -33.854 where: short stacking energy: -26.700 Base-Backbone interact. energy: -0.875 local terms energy: -49.453068 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -9.253 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -2.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -92.565389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.565389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.565389 (E_RNA) where: Base-Base interactions energy: -37.956 where: short stacking energy: -36.986 Base-Backbone interact. energy: -0.012 local terms energy: -54.597659 where: bonds (distance) C4'-P energy: -6.882 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -14.445 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -4.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -87.791771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.791771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.791771 (E_RNA) where: Base-Base interactions energy: -40.837 where: short stacking energy: -40.749 Base-Backbone interact. energy: -0.056 local terms energy: -46.899554 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -10.207 flat angles C4'-P-C4' energy: -9.496 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -6.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -213.625268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.625268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.625268 (E_RNA) where: Base-Base interactions energy: -136.680 where: short stacking energy: -76.629 Base-Backbone interact. energy: -0.535 local terms energy: -76.410817 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -20.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -213.346062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.346062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.346062 (E_RNA) where: Base-Base interactions energy: -137.064 where: short stacking energy: -70.918 Base-Backbone interact. energy: -0.014 local terms energy: -76.267447 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -18.676 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: 266 Temperature: 1.000000 Total energy: -177.098474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.098474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.098474 (E_RNA) where: Base-Base interactions energy: -113.433 where: short stacking energy: -57.537 Base-Backbone interact. energy: -0.137 local terms energy: -63.528501 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -11.907 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -13.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -166.105170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.105170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.105170 (E_RNA) where: Base-Base interactions energy: -106.067 where: short stacking energy: -61.076 Base-Backbone interact. energy: -0.000 local terms energy: -60.037818 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -13.795 flat angles C4'-P-C4' energy: -11.469 flat angles P-C4'-P energy: -4.737 tors. eta vs tors. theta energy: -14.029 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: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -166.751341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.751341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.751341 (E_RNA) where: Base-Base interactions energy: -100.908 where: short stacking energy: -49.868 Base-Backbone interact. energy: -0.113 local terms energy: -65.729764 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -3.691 tors. eta vs tors. theta energy: -15.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -95.061669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.061669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.061669 (E_RNA) where: Base-Base interactions energy: -38.891 where: short stacking energy: -38.891 Base-Backbone interact. energy: -0.001 local terms energy: -56.169908 where: bonds (distance) C4'-P energy: -10.248 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -12.289 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -13.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -95.653098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.653098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.653098 (E_RNA) where: Base-Base interactions energy: -40.954 where: short stacking energy: -31.432 Base-Backbone interact. energy: -0.468 local terms energy: -54.230884 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: 0.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -83.237490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.237490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.237490 (E_RNA) where: Base-Base interactions energy: -30.225 where: short stacking energy: -25.023 Base-Backbone interact. energy: -0.349 local terms energy: -52.663754 where: bonds (distance) C4'-P energy: -10.778 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -5.618 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -86.954612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.954612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.954612 (E_RNA) where: Base-Base interactions energy: -38.073 where: short stacking energy: -32.775 Base-Backbone interact. energy: -0.244 local terms energy: -48.636897 where: bonds (distance) C4'-P energy: -11.295 bonds (distance) P-C4' energy: -11.814 flat angles C4'-P-C4' energy: -11.827 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: -6.175 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: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -71.074694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.074694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.074694 (E_RNA) where: Base-Base interactions energy: -25.557 where: short stacking energy: -18.694 Base-Backbone interact. energy: -0.395 local terms energy: -45.122529 where: bonds (distance) C4'-P energy: -11.898 bonds (distance) P-C4' energy: -7.245 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -2.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -217.937640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.937640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.937640 (E_RNA) where: Base-Base interactions energy: -134.579 where: short stacking energy: -68.128 Base-Backbone interact. energy: -0.021 local terms energy: -83.337696 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -23.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -208.964234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.964234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.964234 (E_RNA) where: Base-Base interactions energy: -134.899 where: short stacking energy: -58.094 Base-Backbone interact. energy: -0.041 local terms energy: -74.023597 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -9.511 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: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -177.251100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.251100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.251100 (E_RNA) where: Base-Base interactions energy: -107.536 where: short stacking energy: -61.502 Base-Backbone interact. energy: -0.125 local terms energy: -69.590511 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -13.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -175.296415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.296415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.296415 (E_RNA) where: Base-Base interactions energy: -106.788 where: short stacking energy: -49.678 Base-Backbone interact. energy: -0.081 local terms energy: -68.428040 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -9.561 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: 267 Temperature: 1.100000 Total energy: -146.020866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.020866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.020866 (E_RNA) where: Base-Base interactions energy: -77.177 where: short stacking energy: -58.501 Base-Backbone interact. energy: -0.098 local terms energy: -68.746049 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -13.738 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -14.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -95.348013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.348013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.348013 (E_RNA) where: Base-Base interactions energy: -40.463 where: short stacking energy: -37.617 Base-Backbone interact. energy: 1.295 local terms energy: -56.179396 where: bonds (distance) C4'-P energy: -11.698 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -9.643 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -9.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -99.926903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.926903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.926903 (E_RNA) where: Base-Base interactions energy: -42.327 where: short stacking energy: -38.468 Base-Backbone interact. energy: -0.042 local terms energy: -57.558177 where: bonds (distance) C4'-P energy: -8.324 bonds (distance) P-C4' energy: -12.362 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -8.970 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: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -98.196583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.196583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.196583 (E_RNA) where: Base-Base interactions energy: -41.469 where: short stacking energy: -41.469 Base-Backbone interact. energy: -0.250 local terms energy: -56.477272 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -11.463 flat angles C4'-P-C4' energy: -11.426 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -8.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -86.261838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.261838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.261838 (E_RNA) where: Base-Base interactions energy: -29.989 where: short stacking energy: -23.172 Base-Backbone interact. energy: 1.624 local terms energy: -57.897491 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -5.642 tors. eta vs tors. theta energy: -5.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -77.230424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.230424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.230424 (E_RNA) where: Base-Base interactions energy: -31.783 where: short stacking energy: -19.138 Base-Backbone interact. energy: -0.309 local terms energy: -45.139174 where: bonds (distance) C4'-P energy: -10.245 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: 4.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -215.901290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.901290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.901290 (E_RNA) where: Base-Base interactions energy: -139.588 where: short stacking energy: -66.943 Base-Backbone interact. energy: -0.046 local terms energy: -76.267134 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -18.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -199.385400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.385400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.385400 (E_RNA) where: Base-Base interactions energy: -119.528 where: short stacking energy: -71.895 Base-Backbone interact. energy: -1.154 local terms energy: -78.703710 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -22.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -178.625071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.625071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.625071 (E_RNA) where: Base-Base interactions energy: -110.371 where: short stacking energy: -62.711 Base-Backbone interact. energy: -0.069 local terms energy: -68.184714 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -17.676 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: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -163.521412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.521412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.521412 (E_RNA) where: Base-Base interactions energy: -101.640 where: short stacking energy: -55.024 Base-Backbone interact. energy: 1.005 local terms energy: -62.886435 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: -9.800 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: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -150.889323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.889323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.889323 (E_RNA) where: Base-Base interactions energy: -85.034 where: short stacking energy: -42.992 Base-Backbone interact. energy: 1.576 local terms energy: -67.431772 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -10.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -91.795240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.795240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.795240 (E_RNA) where: Base-Base interactions energy: -36.659 where: short stacking energy: -31.706 Base-Backbone interact. energy: 2.774 local terms energy: -57.910614 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -9.875 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -5.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -96.722176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.722176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.722176 (E_RNA) where: Base-Base interactions energy: -44.235 where: short stacking energy: -41.458 Base-Backbone interact. energy: -0.198 local terms energy: -52.288895 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -11.728 flat angles C4'-P-C4' energy: -11.994 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: -7.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -83.744808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.744808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.744808 (E_RNA) where: Base-Base interactions energy: -34.325 where: short stacking energy: -33.828 Base-Backbone interact. energy: -0.102 local terms energy: -49.318249 where: bonds (distance) C4'-P energy: -11.051 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -10.855 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -6.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -83.945548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.945548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.945548 (E_RNA) where: Base-Base interactions energy: -38.313 where: short stacking energy: -25.718 Base-Backbone interact. energy: -0.371 local terms energy: -45.261705 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -8.773 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: 3.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -80.952104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.952104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.952104 (E_RNA) where: Base-Base interactions energy: -25.981 where: short stacking energy: -20.563 Base-Backbone interact. energy: -0.269 local terms energy: -54.701685 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -11.870 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: 0.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -218.424843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.424843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.424843 (E_RNA) where: Base-Base interactions energy: -145.518 where: short stacking energy: -64.597 Base-Backbone interact. energy: -0.524 local terms energy: -72.382835 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -13.145 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -19.229 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: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -191.581454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.581454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.581454 (E_RNA) where: Base-Base interactions energy: -118.533 where: short stacking energy: -72.144 Base-Backbone interact. energy: -0.038 local terms energy: -73.010543 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -16.942 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: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -188.478550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.478550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.478550 (E_RNA) where: Base-Base interactions energy: -122.341 where: short stacking energy: -58.607 Base-Backbone interact. energy: -0.223 local terms energy: -65.914319 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -12.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -154.869250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.869250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.869250 (E_RNA) where: Base-Base interactions energy: -98.372 where: short stacking energy: -42.656 Base-Backbone interact. energy: 1.379 local terms energy: -57.876535 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: -6.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -126.779191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.779191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.779191 (E_RNA) where: Base-Base interactions energy: -62.895 where: short stacking energy: -41.839 Base-Backbone interact. energy: -0.101 local terms energy: -63.783907 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -11.699 flat angles C4'-P-C4' energy: -12.899 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -12.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -96.914989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.914989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.914989 (E_RNA) where: Base-Base interactions energy: -43.035 where: short stacking energy: -36.491 Base-Backbone interact. energy: 0.689 local terms energy: -54.569515 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -4.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -89.272565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.272565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.272565 (E_RNA) where: Base-Base interactions energy: -32.991 where: short stacking energy: -32.556 Base-Backbone interact. energy: -0.081 local terms energy: -56.201012 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -6.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -84.278289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.278289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.278289 (E_RNA) where: Base-Base interactions energy: -37.128 where: short stacking energy: -33.720 Base-Backbone interact. energy: -0.083 local terms energy: -47.067399 where: bonds (distance) C4'-P energy: -10.885 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -6.096 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -3.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -86.134359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.134359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.134359 (E_RNA) where: Base-Base interactions energy: -34.933 where: short stacking energy: -30.130 Base-Backbone interact. energy: -0.268 local terms energy: -50.933421 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -11.221 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -2.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -79.522515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.522515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.522515 (E_RNA) where: Base-Base interactions energy: -40.290 where: short stacking energy: -27.060 Base-Backbone interact. energy: -0.512 local terms energy: -38.720414 where: bonds (distance) C4'-P energy: -9.222 bonds (distance) P-C4' energy: -12.215 flat angles C4'-P-C4' energy: -6.811 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -2.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -212.980521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.980521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.980521 (E_RNA) where: Base-Base interactions energy: -137.167 where: short stacking energy: -65.407 Base-Backbone interact. energy: -0.104 local terms energy: -75.708970 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -10.619 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: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -177.192090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.192090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.192090 (E_RNA) where: Base-Base interactions energy: -100.770 where: short stacking energy: -56.395 Base-Backbone interact. energy: -1.796 local terms energy: -74.626228 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -14.206 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -14.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -178.048458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.048458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.048458 (E_RNA) where: Base-Base interactions energy: -104.939 where: short stacking energy: -58.449 Base-Backbone interact. energy: -0.089 local terms energy: -73.020805 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -14.706 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: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -192.305682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.305682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.305682 (E_RNA) where: Base-Base interactions energy: -120.046 where: short stacking energy: -66.559 Base-Backbone interact. energy: -0.165 local terms energy: -72.094518 where: bonds (distance) C4'-P energy: -9.962 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -18.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -98.172079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.172079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.172079 (E_RNA) where: Base-Base interactions energy: -42.404 where: short stacking energy: -40.633 Base-Backbone interact. energy: -0.069 local terms energy: -55.698255 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -5.294 tors. eta vs tors. theta energy: -5.187 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: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -96.543819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.543819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.543819 (E_RNA) where: Base-Base interactions energy: -37.853 where: short stacking energy: -36.780 Base-Backbone interact. energy: -0.186 local terms energy: -58.505397 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -10.127 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -8.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -97.339386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.339386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.339386 (E_RNA) where: Base-Base interactions energy: -41.404 where: short stacking energy: -36.779 Base-Backbone interact. energy: -0.942 local terms energy: -54.992971 where: bonds (distance) C4'-P energy: -10.998 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -6.470 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: 270 Temperature: 1.250000 Total energy: -82.592564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.592564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.592564 (E_RNA) where: Base-Base interactions energy: -35.421 where: short stacking energy: -32.987 Base-Backbone interact. energy: -0.239 local terms energy: -46.932494 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -12.399 flat angles C4'-P-C4' energy: -8.910 flat angles P-C4'-P energy: -5.139 tors. eta vs tors. theta energy: -4.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -84.029216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.029216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.029216 (E_RNA) where: Base-Base interactions energy: -45.357 where: short stacking energy: -32.347 Base-Backbone interact. energy: 0.502 local terms energy: -39.174853 where: bonds (distance) C4'-P energy: -9.351 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -8.999 flat angles P-C4'-P energy: -6.541 tors. eta vs tors. theta energy: -0.015 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: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -81.534755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.534755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.534755 (E_RNA) where: Base-Base interactions energy: -35.166 where: short stacking energy: -20.634 Base-Backbone interact. energy: -0.158 local terms energy: -46.211130 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -7.194 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -3.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -216.090151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.090151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.090151 (E_RNA) where: Base-Base interactions energy: -137.343 where: short stacking energy: -59.675 Base-Backbone interact. energy: -0.057 local terms energy: -78.690506 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -13.217 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -17.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -186.416752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.416752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.416752 (E_RNA) where: Base-Base interactions energy: -116.370 where: short stacking energy: -68.633 Base-Backbone interact. energy: -0.042 local terms energy: -70.004655 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -16.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -170.608087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.608087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.608087 (E_RNA) where: Base-Base interactions energy: -96.534 where: short stacking energy: -54.010 Base-Backbone interact. energy: -0.750 local terms energy: -73.323778 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -16.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -210.621460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.621460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.621460 (E_RNA) where: Base-Base interactions energy: -137.964 where: short stacking energy: -71.052 Base-Backbone interact. energy: -0.142 local terms energy: -72.515628 where: bonds (distance) C4'-P energy: -11.526 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -22.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -107.093817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.093817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.093817 (E_RNA) where: Base-Base interactions energy: -53.214 where: short stacking energy: -38.442 Base-Backbone interact. energy: -0.091 local terms energy: -53.788073 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: -2.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -91.139583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.139583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.139583 (E_RNA) where: Base-Base interactions energy: -42.360 where: short stacking energy: -20.504 Base-Backbone interact. energy: -0.477 local terms energy: -48.302981 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -11.986 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: 2.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -102.369057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.369057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.369057 (E_RNA) where: Base-Base interactions energy: -44.443 where: short stacking energy: -41.011 Base-Backbone interact. energy: 0.815 local terms energy: -58.741181 where: bonds (distance) C4'-P energy: -9.283 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -10.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -85.834578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.834578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.834578 (E_RNA) where: Base-Base interactions energy: -35.390 where: short stacking energy: -35.390 Base-Backbone interact. energy: -0.041 local terms energy: -50.404342 where: bonds (distance) C4'-P energy: -12.303 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -10.012 flat angles P-C4'-P energy: -5.515 tors. eta vs tors. theta energy: -7.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -90.504019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.504019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.504019 (E_RNA) where: Base-Base interactions energy: -42.566 where: short stacking energy: -41.710 Base-Backbone interact. energy: -0.123 local terms energy: -47.815451 where: bonds (distance) C4'-P energy: -5.571 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -13.379 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -4.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -84.737183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.737183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.737183 (E_RNA) where: Base-Base interactions energy: -50.974 where: short stacking energy: -27.728 Base-Backbone interact. energy: 0.350 local terms energy: -34.112539 where: bonds (distance) C4'-P energy: -12.070 bonds (distance) P-C4' energy: -3.855 flat angles C4'-P-C4' energy: -8.375 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -2.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -213.798618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.798618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.798618 (E_RNA) where: Base-Base interactions energy: -133.204 where: short stacking energy: -65.226 Base-Backbone interact. energy: -0.004 local terms energy: -80.590814 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -18.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -188.962915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.962915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.962915 (E_RNA) where: Base-Base interactions energy: -118.633 where: short stacking energy: -70.578 Base-Backbone interact. energy: -0.070 local terms energy: -70.259581 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -10.941 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -19.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -189.266223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.266223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.266223 (E_RNA) where: Base-Base interactions energy: -119.368 where: short stacking energy: -61.296 Base-Backbone interact. energy: -0.144 local terms energy: -69.754679 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -10.322 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -12.431 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: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -153.050123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.050123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.050123 (E_RNA) where: Base-Base interactions energy: -90.972 where: short stacking energy: -43.960 Base-Backbone interact. energy: 0.163 local terms energy: -62.241540 where: bonds (distance) C4'-P energy: -10.212 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -13.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -131.045856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.045856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.045856 (E_RNA) where: Base-Base interactions energy: -62.085 where: short stacking energy: -40.633 Base-Backbone interact. energy: -0.046 local terms energy: -68.915370 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -12.706 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: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -100.236962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.236962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.236962 (E_RNA) where: Base-Base interactions energy: -51.333 where: short stacking energy: -39.444 Base-Backbone interact. energy: -0.070 local terms energy: -48.834356 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -13.738 flat angles C4'-P-C4' energy: -10.792 flat angles P-C4'-P energy: -3.406 tors. eta vs tors. theta energy: -6.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -87.412131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.412131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.412131 (E_RNA) where: Base-Base interactions energy: -38.043 where: short stacking energy: -22.011 Base-Backbone interact. energy: -0.419 local terms energy: -48.950267 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -9.679 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -0.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -98.036065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.036065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.036065 (E_RNA) where: Base-Base interactions energy: -36.852 where: short stacking energy: -24.372 Base-Backbone interact. energy: -0.410 local terms energy: -60.774720 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -8.195 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: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -92.707197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.707197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.707197 (E_RNA) where: Base-Base interactions energy: -37.530 where: short stacking energy: -37.319 Base-Backbone interact. energy: 0.117 local terms energy: -55.293887 where: bonds (distance) C4'-P energy: -10.170 bonds (distance) P-C4' energy: -12.130 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -8.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -86.256631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.256631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.256631 (E_RNA) where: Base-Base interactions energy: -34.536 where: short stacking energy: -32.840 Base-Backbone interact. energy: -0.042 local terms energy: -51.678575 where: bonds (distance) C4'-P energy: -9.689 bonds (distance) P-C4' energy: -12.265 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -6.838 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: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -208.004836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.004836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.004836 (E_RNA) where: Base-Base interactions energy: -135.691 where: short stacking energy: -71.517 Base-Backbone interact. energy: -0.129 local terms energy: -72.184662 where: bonds (distance) C4'-P energy: -10.724 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: -8.089 tors. eta vs tors. theta energy: -21.553 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: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -199.501112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.501112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.501112 (E_RNA) where: Base-Base interactions energy: -126.860 where: short stacking energy: -56.407 Base-Backbone interact. energy: -0.003 local terms energy: -72.638043 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -12.001 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -18.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -170.716414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.716414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.716414 (E_RNA) where: Base-Base interactions energy: -102.044 where: short stacking energy: -53.113 Base-Backbone interact. energy: -0.843 local terms energy: -67.829903 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -5.810 tors. eta vs tors. theta energy: -12.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -145.143398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.143398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.143398 (E_RNA) where: Base-Base interactions energy: -92.760 where: short stacking energy: -57.269 Base-Backbone interact. energy: -0.086 local terms energy: -52.297074 where: bonds (distance) C4'-P energy: -10.790 bonds (distance) P-C4' energy: -12.463 flat angles C4'-P-C4' energy: -14.382 flat angles P-C4'-P energy: -1.301 tors. eta vs tors. theta energy: -13.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -131.271705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.271705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.271705 (E_RNA) where: Base-Base interactions energy: -78.359 where: short stacking energy: -46.810 Base-Backbone interact. energy: -0.070 local terms energy: -52.843361 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -13.848 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -4.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -130.956172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.956172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.956172 (E_RNA) where: Base-Base interactions energy: -80.762 where: short stacking energy: -40.086 Base-Backbone interact. energy: -0.201 local terms energy: -49.992883 where: bonds (distance) C4'-P energy: -10.545 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -11.442 flat angles P-C4'-P energy: -4.661 tors. eta vs tors. theta energy: -7.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -90.821038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.821038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.821038 (E_RNA) where: Base-Base interactions energy: -40.961 where: short stacking energy: -40.686 Base-Backbone interact. energy: 1.266 local terms energy: -51.126646 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -12.115 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -3.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -81.761980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.761980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.761980 (E_RNA) where: Base-Base interactions energy: -39.601 where: short stacking energy: -20.873 Base-Backbone interact. energy: 0.203 local terms energy: -42.363147 where: bonds (distance) C4'-P energy: -9.329 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -11.350 flat angles P-C4'-P energy: -4.005 tors. eta vs tors. theta energy: -4.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -85.033453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.033453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.033453 (E_RNA) where: Base-Base interactions energy: -32.907 where: short stacking energy: -32.907 Base-Backbone interact. energy: -0.262 local terms energy: -51.864921 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -11.271 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: 0.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -87.963571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.963571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.963571 (E_RNA) where: Base-Base interactions energy: -37.622 where: short stacking energy: -37.622 Base-Backbone interact. energy: -0.022 local terms energy: -50.319737 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -8.223 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -7.388 tors. eta vs tors. theta energy: -6.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -212.313145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.313145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.313145 (E_RNA) where: Base-Base interactions energy: -135.383 where: short stacking energy: -64.899 Base-Backbone interact. energy: -0.022 local terms energy: -76.907983 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -12.362 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -18.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -203.758176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.758176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.758176 (E_RNA) where: Base-Base interactions energy: -129.155 where: short stacking energy: -68.848 Base-Backbone interact. energy: -0.557 local terms energy: -74.045652 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -12.387 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -21.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -173.744147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.744147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.744147 (E_RNA) where: Base-Base interactions energy: -109.670 where: short stacking energy: -60.333 Base-Backbone interact. energy: -0.156 local terms energy: -63.918164 where: bonds (distance) C4'-P energy: -10.821 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -13.306 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -14.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -154.993153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.993153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.993153 (E_RNA) where: Base-Base interactions energy: -93.000 where: short stacking energy: -51.538 Base-Backbone interact. energy: -0.588 local terms energy: -61.404301 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -9.656 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -8.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -157.371982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.371982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.371982 (E_RNA) where: Base-Base interactions energy: -101.582 where: short stacking energy: -50.000 Base-Backbone interact. energy: -0.042 local terms energy: -55.747799 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -6.697 flat angles C4'-P-C4' energy: -12.097 flat angles P-C4'-P energy: -7.802 tors. eta vs tors. theta energy: -15.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -163.012802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.012802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.012802 (E_RNA) where: Base-Base interactions energy: -93.212 where: short stacking energy: -57.739 Base-Backbone interact. energy: -0.158 local terms energy: -69.642932 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -15.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -100.487976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.487976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.487976 (E_RNA) where: Base-Base interactions energy: -54.367 where: short stacking energy: -25.774 Base-Backbone interact. energy: 0.412 local terms energy: -46.533530 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -5.302 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -0.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -88.697753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.697753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.697753 (E_RNA) where: Base-Base interactions energy: -34.412 where: short stacking energy: -24.712 Base-Backbone interact. energy: -0.601 local terms energy: -53.684814 where: bonds (distance) C4'-P energy: -10.737 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -4.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -85.664162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.664162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.664162 (E_RNA) where: Base-Base interactions energy: -32.650 where: short stacking energy: -31.804 Base-Backbone interact. energy: -0.120 local terms energy: -52.894088 where: bonds (distance) C4'-P energy: -11.967 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -10.783 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -5.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -74.578657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.578657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.578657 (E_RNA) where: Base-Base interactions energy: -26.756 where: short stacking energy: -22.316 Base-Backbone interact. energy: -0.211 local terms energy: -47.611360 where: bonds (distance) C4'-P energy: -7.475 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: 1.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -209.960931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.960931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.960931 (E_RNA) where: Base-Base interactions energy: -136.483 where: short stacking energy: -68.682 Base-Backbone interact. energy: -0.085 local terms energy: -73.392895 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -13.607 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -19.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -183.255772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.255772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.255772 (E_RNA) where: Base-Base interactions energy: -115.359 where: short stacking energy: -54.587 Base-Backbone interact. energy: -0.218 local terms energy: -67.677944 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -12.170 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: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -185.625995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.625995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.625995 (E_RNA) where: Base-Base interactions energy: -120.344 where: short stacking energy: -53.147 Base-Backbone interact. energy: -1.408 local terms energy: -63.874304 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -12.682 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -14.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -163.882508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.882508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.882508 (E_RNA) where: Base-Base interactions energy: -95.525 where: short stacking energy: -46.779 Base-Backbone interact. energy: -0.067 local terms energy: -68.290994 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -11.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -147.060530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.060530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.060530 (E_RNA) where: Base-Base interactions energy: -92.074 where: short stacking energy: -46.678 Base-Backbone interact. energy: -0.543 local terms energy: -54.444225 where: bonds (distance) C4'-P energy: -10.976 bonds (distance) P-C4' energy: -9.983 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -10.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -157.140766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.140766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.140766 (E_RNA) where: Base-Base interactions energy: -95.790 where: short stacking energy: -49.182 Base-Backbone interact. energy: -0.035 local terms energy: -61.315631 where: bonds (distance) C4'-P energy: -11.125 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -6.734 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: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -90.289815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.289815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.289815 (E_RNA) where: Base-Base interactions energy: -35.037 where: short stacking energy: -31.895 Base-Backbone interact. energy: -0.113 local terms energy: -55.140157 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -12.056 flat angles C4'-P-C4' energy: -11.606 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -4.217 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: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -84.968595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.968595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.968595 (E_RNA) where: Base-Base interactions energy: -37.025 where: short stacking energy: -36.610 Base-Backbone interact. energy: -0.233 local terms energy: -47.710669 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -7.506 flat angles P-C4'-P energy: -4.089 tors. eta vs tors. theta energy: -7.473 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: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -88.273835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.273835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.273835 (E_RNA) where: Base-Base interactions energy: -41.437 where: short stacking energy: -32.349 Base-Backbone interact. energy: -0.365 local terms energy: -46.471639 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -9.501 flat angles P-C4'-P energy: -3.819 tors. eta vs tors. theta energy: -5.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -92.266726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.266726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.266726 (E_RNA) where: Base-Base interactions energy: -42.409 where: short stacking energy: -26.660 Base-Backbone interact. energy: -0.136 local terms energy: -49.721889 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -2.285 tors. eta vs tors. theta energy: -1.758 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: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -209.155640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.155640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.155640 (E_RNA) where: Base-Base interactions energy: -136.114 where: short stacking energy: -70.630 Base-Backbone interact. energy: -0.431 local terms energy: -72.610617 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -12.819 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: -21.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -177.510598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.510598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.510598 (E_RNA) where: Base-Base interactions energy: -110.509 where: short stacking energy: -60.719 Base-Backbone interact. energy: -0.104 local terms energy: -66.896780 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -12.353 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -14.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -180.013388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.013388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.013388 (E_RNA) where: Base-Base interactions energy: -107.168 where: short stacking energy: -61.545 Base-Backbone interact. energy: -0.060 local terms energy: -72.786070 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -19.564 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: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -170.718912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.718912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.718912 (E_RNA) where: Base-Base interactions energy: -93.777 where: short stacking energy: -58.694 Base-Backbone interact. energy: -0.297 local terms energy: -76.644886 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -19.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -166.887048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.887048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.887048 (E_RNA) where: Base-Base interactions energy: -99.295 where: short stacking energy: -42.099 Base-Backbone interact. energy: 0.529 local terms energy: -68.121106 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -12.375 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -7.101 tors. eta vs tors. theta energy: -16.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -152.262195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.262195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.262195 (E_RNA) where: Base-Base interactions energy: -97.694 where: short stacking energy: -50.060 Base-Backbone interact. energy: -0.477 local terms energy: -54.091739 where: bonds (distance) C4'-P energy: -7.863 bonds (distance) P-C4' energy: -11.304 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -12.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -97.350359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.350359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.350359 (E_RNA) where: Base-Base interactions energy: -45.198 where: short stacking energy: -39.236 Base-Backbone interact. energy: -0.148 local terms energy: -52.004832 where: bonds (distance) C4'-P energy: -3.965 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -7.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -112.840649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.840649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.840649 (E_RNA) where: Base-Base interactions energy: -54.445 where: short stacking energy: -28.255 Base-Backbone interact. energy: -0.371 local terms energy: -58.024828 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -4.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -78.673193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.673193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.673193 (E_RNA) where: Base-Base interactions energy: -38.915 where: short stacking energy: -27.659 Base-Backbone interact. energy: -0.073 local terms energy: -39.684546 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -7.628 flat angles C4'-P-C4' energy: -7.680 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -2.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -69.933601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.933601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.933601 (E_RNA) where: Base-Base interactions energy: -21.861 where: short stacking energy: -19.860 Base-Backbone interact. energy: 0.447 local terms energy: -48.519835 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -7.296 tors. eta vs tors. theta energy: -0.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -211.621148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.621148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.621148 (E_RNA) where: Base-Base interactions energy: -135.783 where: short stacking energy: -68.814 Base-Backbone interact. energy: -1.980 local terms energy: -73.858221 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -19.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -174.932459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.932459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.932459 (E_RNA) where: Base-Base interactions energy: -107.542 where: short stacking energy: -59.149 Base-Backbone interact. energy: 0.222 local terms energy: -67.612998 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -15.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -163.738429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.738429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.738429 (E_RNA) where: Base-Base interactions energy: -96.748 where: short stacking energy: -53.550 Base-Backbone interact. energy: 3.293 local terms energy: -70.284056 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -16.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -171.655335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.655335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.655335 (E_RNA) where: Base-Base interactions energy: -113.050 where: short stacking energy: -54.306 Base-Backbone interact. energy: -0.130 local terms energy: -58.474750 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -11.799 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -11.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -158.274737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.274737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.274737 (E_RNA) where: Base-Base interactions energy: -85.853 where: short stacking energy: -33.345 Base-Backbone interact. energy: -1.516 local terms energy: -70.905345 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -10.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -132.315191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.315191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.315191 (E_RNA) where: Base-Base interactions energy: -79.865 where: short stacking energy: -50.420 Base-Backbone interact. energy: -0.154 local terms energy: -52.296911 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -7.344 flat angles C4'-P-C4' energy: -11.622 flat angles P-C4'-P energy: -5.668 tors. eta vs tors. theta energy: -12.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -156.215580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.215580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.215580 (E_RNA) where: Base-Base interactions energy: -88.942 where: short stacking energy: -46.173 Base-Backbone interact. energy: -0.004 local terms energy: -67.270405 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -7.748 tors. eta vs tors. theta energy: -16.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -86.514462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.514462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.514462 (E_RNA) where: Base-Base interactions energy: -38.319 where: short stacking energy: -28.743 Base-Backbone interact. energy: -0.124 local terms energy: -48.071899 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -11.636 flat angles C4'-P-C4' energy: -9.481 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: -5.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -86.722637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.722637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.722637 (E_RNA) where: Base-Base interactions energy: -41.552 where: short stacking energy: -35.479 Base-Backbone interact. energy: -0.092 local terms energy: -45.078748 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -9.693 flat angles C4'-P-C4' energy: -12.808 flat angles P-C4'-P energy: -6.352 tors. eta vs tors. theta energy: -1.811 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: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -84.257318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.257318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.257318 (E_RNA) where: Base-Base interactions energy: -27.416 where: short stacking energy: -27.416 Base-Backbone interact. energy: -0.063 local terms energy: -56.778745 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -12.386 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -5.058 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: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -214.630053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.630053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.630053 (E_RNA) where: Base-Base interactions energy: -134.975 where: short stacking energy: -72.177 Base-Backbone interact. energy: -0.018 local terms energy: -79.637498 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -19.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -184.563511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.563511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.563511 (E_RNA) where: Base-Base interactions energy: -106.728 where: short stacking energy: -68.325 Base-Backbone interact. energy: -0.079 local terms energy: -77.756070 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -18.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -196.880096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.880096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.880096 (E_RNA) where: Base-Base interactions energy: -131.583 where: short stacking energy: -60.375 Base-Backbone interact. energy: 1.700 local terms energy: -66.997013 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -12.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -169.573387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.573387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.573387 (E_RNA) where: Base-Base interactions energy: -97.892 where: short stacking energy: -46.220 Base-Backbone interact. energy: -0.109 local terms energy: -71.572122 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -14.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -161.607479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.607479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.607479 (E_RNA) where: Base-Base interactions energy: -99.200 where: short stacking energy: -53.200 Base-Backbone interact. energy: -0.196 local terms energy: -62.211340 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -11.610 flat angles P-C4'-P energy: -7.534 tors. eta vs tors. theta energy: -15.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -170.471202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.471202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.471202 (E_RNA) where: Base-Base interactions energy: -100.508 where: short stacking energy: -51.230 Base-Backbone interact. energy: -0.416 local terms energy: -69.547182 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -11.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -150.892617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.892617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.892617 (E_RNA) where: Base-Base interactions energy: -89.102 where: short stacking energy: -43.147 Base-Backbone interact. energy: -0.197 local terms energy: -61.594249 where: bonds (distance) C4'-P energy: -6.629 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -9.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -79.480362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.480362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.480362 (E_RNA) where: Base-Base interactions energy: -30.117 where: short stacking energy: -30.417 Base-Backbone interact. energy: -0.818 local terms energy: -48.544906 where: bonds (distance) C4'-P energy: -11.003 bonds (distance) P-C4' energy: -11.565 flat angles C4'-P-C4' energy: -11.971 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -5.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -79.303486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.303486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.303486 (E_RNA) where: Base-Base interactions energy: -31.173 where: short stacking energy: -27.193 Base-Backbone interact. energy: -0.308 local terms energy: -47.822620 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -12.338 flat angles P-C4'-P energy: -7.216 tors. eta vs tors. theta energy: -1.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -71.711058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.711058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.711058 (E_RNA) where: Base-Base interactions energy: -28.971 where: short stacking energy: -28.971 Base-Backbone interact. energy: -0.427 local terms energy: -42.312760 where: bonds (distance) C4'-P energy: -8.373 bonds (distance) P-C4' energy: -12.932 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -3.821 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: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -216.595630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.595630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.595630 (E_RNA) where: Base-Base interactions energy: -140.211 where: short stacking energy: -73.260 Base-Backbone interact. energy: -0.028 local terms energy: -76.356817 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -10.702 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -22.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -198.037374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.037374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.037374 (E_RNA) where: Base-Base interactions energy: -136.754 where: short stacking energy: -50.215 Base-Backbone interact. energy: 0.277 local terms energy: -61.559679 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -4.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -169.852406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.852406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.852406 (E_RNA) where: Base-Base interactions energy: -98.284 where: short stacking energy: -54.382 Base-Backbone interact. energy: -0.008 local terms energy: -71.560435 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -14.541 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: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -169.649339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.649339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.649339 (E_RNA) where: Base-Base interactions energy: -102.406 where: short stacking energy: -50.617 Base-Backbone interact. energy: -0.142 local terms energy: -67.101331 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -11.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -146.249747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.249747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.249747 (E_RNA) where: Base-Base interactions energy: -80.023 where: short stacking energy: -51.231 Base-Backbone interact. energy: -0.030 local terms energy: -66.197528 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -9.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -155.158185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.158185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.158185 (E_RNA) where: Base-Base interactions energy: -96.035 where: short stacking energy: -59.472 Base-Backbone interact. energy: -0.326 local terms energy: -58.796358 where: bonds (distance) C4'-P energy: -11.415 bonds (distance) P-C4' energy: -12.085 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -11.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -151.914570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.914570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.914570 (E_RNA) where: Base-Base interactions energy: -94.837 where: short stacking energy: -41.523 Base-Backbone interact. energy: -0.196 local terms energy: -56.882349 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -6.333 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: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -93.300510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.300510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.300510 (E_RNA) where: Base-Base interactions energy: -41.455 where: short stacking energy: -28.802 Base-Backbone interact. energy: 1.016 local terms energy: -52.860567 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -10.719 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -3.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -73.041387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.041387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.041387 (E_RNA) where: Base-Base interactions energy: -26.239 where: short stacking energy: -19.437 Base-Backbone interact. energy: -0.046 local terms energy: -46.756833 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -9.198 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: 3.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -73.109822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.109822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.109822 (E_RNA) where: Base-Base interactions energy: -19.931 where: short stacking energy: -16.893 Base-Backbone interact. energy: -0.155 local terms energy: -53.024043 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -10.177 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: 2.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -226.043373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.043373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.043373 (E_RNA) where: Base-Base interactions energy: -146.411 where: short stacking energy: -74.438 Base-Backbone interact. energy: -0.028 local terms energy: -79.604005 where: bonds (distance) C4'-P energy: -9.913 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -22.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -200.835610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.835610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.835610 (E_RNA) where: Base-Base interactions energy: -130.897 where: short stacking energy: -59.702 Base-Backbone interact. energy: -0.123 local terms energy: -69.816110 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -11.808 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -13.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -182.736381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.736381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.736381 (E_RNA) where: Base-Base interactions energy: -110.539 where: short stacking energy: -58.803 Base-Backbone interact. energy: -0.660 local terms energy: -71.537442 where: bonds (distance) C4'-P energy: -11.449 bonds (distance) P-C4' energy: -12.633 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -19.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -172.086837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.086837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.086837 (E_RNA) where: Base-Base interactions energy: -110.010 where: short stacking energy: -53.213 Base-Backbone interact. energy: -0.069 local terms energy: -62.007476 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -7.709 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -11.830 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: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -145.723134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.723134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.723134 (E_RNA) where: Base-Base interactions energy: -83.965 where: short stacking energy: -62.831 Base-Backbone interact. energy: -0.023 local terms energy: -61.734434 where: bonds (distance) C4'-P energy: -11.674 bonds (distance) P-C4' energy: -8.984 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -17.641 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: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -124.077370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.077370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.077370 (E_RNA) where: Base-Base interactions energy: -69.449 where: short stacking energy: -32.401 Base-Backbone interact. energy: -0.960 local terms energy: -53.668712 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -11.010 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -3.233 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: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -153.528192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.528192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.528192 (E_RNA) where: Base-Base interactions energy: -90.551 where: short stacking energy: -49.812 Base-Backbone interact. energy: -0.709 local terms energy: -62.268895 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -8.106 tors. eta vs tors. theta energy: -9.357 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: 280 Temperature: 1.250000 Total energy: -97.423734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.423734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.423734 (E_RNA) where: Base-Base interactions energy: -48.400 where: short stacking energy: -31.004 Base-Backbone interact. energy: -0.069 local terms energy: -48.955035 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -10.537 flat angles C4'-P-C4' energy: -11.443 flat angles P-C4'-P energy: -5.411 tors. eta vs tors. theta energy: -4.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -86.222238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.222238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.222238 (E_RNA) where: Base-Base interactions energy: -30.454 where: short stacking energy: -28.990 Base-Backbone interact. energy: -0.080 local terms energy: -55.688335 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -13.009 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -2.701 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: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -93.137360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.137360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.137360 (E_RNA) where: Base-Base interactions energy: -34.518 where: short stacking energy: -32.497 Base-Backbone interact. energy: -0.245 local terms energy: -58.374504 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -5.044 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: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -226.040049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.040049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.040049 (E_RNA) where: Base-Base interactions energy: -136.602 where: short stacking energy: -68.662 Base-Backbone interact. energy: -0.521 local terms energy: -88.917624 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -24.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -205.960879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.960879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.960879 (E_RNA) where: Base-Base interactions energy: -135.192 where: short stacking energy: -61.995 Base-Backbone interact. energy: -0.435 local terms energy: -70.333849 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -13.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -135.959287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.959287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.959287 (E_RNA) where: Base-Base interactions energy: -73.670 where: short stacking energy: -44.209 Base-Backbone interact. energy: -0.179 local terms energy: -62.110023 where: bonds (distance) C4'-P energy: -11.494 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -7.581 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: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -155.130036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.130036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.130036 (E_RNA) where: Base-Base interactions energy: -94.304 where: short stacking energy: -56.445 Base-Backbone interact. energy: -0.076 local terms energy: -60.749616 where: bonds (distance) C4'-P energy: -10.286 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -9.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -169.039318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.039318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.039318 (E_RNA) where: Base-Base interactions energy: -101.252 where: short stacking energy: -46.782 Base-Backbone interact. energy: -0.084 local terms energy: -67.702555 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -9.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -162.717933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.717933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.717933 (E_RNA) where: Base-Base interactions energy: -96.129 where: short stacking energy: -53.803 Base-Backbone interact. energy: -0.385 local terms energy: -66.203904 where: bonds (distance) C4'-P energy: -11.408 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -13.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -90.950903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.950903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.950903 (E_RNA) where: Base-Base interactions energy: -39.955 where: short stacking energy: -38.092 Base-Backbone interact. energy: -0.011 local terms energy: -50.985741 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -5.832 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -7.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -126.990939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.990939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.990939 (E_RNA) where: Base-Base interactions energy: -73.771 where: short stacking energy: -42.970 Base-Backbone interact. energy: -0.118 local terms energy: -53.101658 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -13.188 flat angles C4'-P-C4' energy: -8.648 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -6.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -87.299071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.299071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.299071 (E_RNA) where: Base-Base interactions energy: -27.100 where: short stacking energy: -27.100 Base-Backbone interact. energy: -0.085 local terms energy: -60.114211 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -11.834 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -7.328 tors. eta vs tors. theta energy: -11.741 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: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -78.091935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.091935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.091935 (E_RNA) where: Base-Base interactions energy: -31.196 where: short stacking energy: -29.202 Base-Backbone interact. energy: -0.513 local terms energy: -46.383365 where: bonds (distance) C4'-P energy: -8.817 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -11.871 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -3.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -220.715297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.715297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.715297 (E_RNA) where: Base-Base interactions energy: -144.160 where: short stacking energy: -69.978 Base-Backbone interact. energy: -0.022 local terms energy: -76.533699 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -7.739 tors. eta vs tors. theta energy: -19.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -203.788227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.788227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.788227 (E_RNA) where: Base-Base interactions energy: -135.921 where: short stacking energy: -57.175 Base-Backbone interact. energy: -1.920 local terms energy: -65.947987 where: bonds (distance) C4'-P energy: -11.001 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -13.325 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: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -149.759291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.759291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.759291 (E_RNA) where: Base-Base interactions energy: -86.679 where: short stacking energy: -50.412 Base-Backbone interact. energy: -0.013 local terms energy: -63.066903 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -5.430 tors. eta vs tors. theta energy: -8.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -150.604088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.604088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.604088 (E_RNA) where: Base-Base interactions energy: -87.702 where: short stacking energy: -54.518 Base-Backbone interact. energy: -0.157 local terms energy: -62.745362 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -11.965 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -12.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -172.003604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.003604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.003604 (E_RNA) where: Base-Base interactions energy: -101.674 where: short stacking energy: -58.957 Base-Backbone interact. energy: -1.369 local terms energy: -68.960943 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -6.943 tors. eta vs tors. theta energy: -16.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -140.628770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.628770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.628770 (E_RNA) where: Base-Base interactions energy: -81.795 where: short stacking energy: -47.846 Base-Backbone interact. energy: -0.130 local terms energy: -58.702892 where: bonds (distance) C4'-P energy: -10.517 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -14.673 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -9.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -111.357141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.357141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.357141 (E_RNA) where: Base-Base interactions energy: -60.444 where: short stacking energy: -33.061 Base-Backbone interact. energy: -0.227 local terms energy: -50.685347 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -11.901 flat angles P-C4'-P energy: -5.249 tors. eta vs tors. theta energy: -4.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -78.117275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.117275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.117275 (E_RNA) where: Base-Base interactions energy: -39.106 where: short stacking energy: -18.513 Base-Backbone interact. energy: -0.318 local terms energy: -38.693987 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -9.031 flat angles P-C4'-P energy: -5.370 tors. eta vs tors. theta energy: 4.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -85.753675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.753675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.753675 (E_RNA) where: Base-Base interactions energy: -30.097 where: short stacking energy: -17.765 Base-Backbone interact. energy: -0.096 local terms energy: -55.560994 where: bonds (distance) C4'-P energy: -10.897 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -6.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -97.605882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.605882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.605882 (E_RNA) where: Base-Base interactions energy: -41.948 where: short stacking energy: -23.394 Base-Backbone interact. energy: -0.295 local terms energy: -55.363066 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -0.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -218.168146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.168146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.168146 (E_RNA) where: Base-Base interactions energy: -140.635 where: short stacking energy: -71.142 Base-Backbone interact. energy: -0.152 local terms energy: -77.381583 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -18.654 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: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -203.523691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.523691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.523691 (E_RNA) where: Base-Base interactions energy: -128.887 where: short stacking energy: -56.070 Base-Backbone interact. energy: -1.248 local terms energy: -73.388991 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -13.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -169.899747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.899747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.899747 (E_RNA) where: Base-Base interactions energy: -100.796 where: short stacking energy: -65.513 Base-Backbone interact. energy: -0.155 local terms energy: -68.949247 where: bonds (distance) C4'-P energy: -11.005 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -15.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -159.911146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.911146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.911146 (E_RNA) where: Base-Base interactions energy: -99.963 where: short stacking energy: -53.091 Base-Backbone interact. energy: -0.731 local terms energy: -59.217041 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -4.892 tors. eta vs tors. theta energy: -10.264 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: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -134.357508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.357508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.357508 (E_RNA) where: Base-Base interactions energy: -76.899 where: short stacking energy: -36.374 Base-Backbone interact. energy: 0.207 local terms energy: -57.665794 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -8.715 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -8.505 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: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -141.926070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.926070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.926070 (E_RNA) where: Base-Base interactions energy: -82.607 where: short stacking energy: -42.885 Base-Backbone interact. energy: -0.086 local terms energy: -59.232852 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -11.735 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -10.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -114.401322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.401322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.401322 (E_RNA) where: Base-Base interactions energy: -65.416 where: short stacking energy: -38.818 Base-Backbone interact. energy: -0.685 local terms energy: -48.300157 where: bonds (distance) C4'-P energy: -5.712 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -5.282 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: -12.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -89.132416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.132416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.132416 (E_RNA) where: Base-Base interactions energy: -39.585 where: short stacking energy: -23.750 Base-Backbone interact. energy: -0.145 local terms energy: -49.402525 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -9.871 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -2.012 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: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -82.612309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.612309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.612309 (E_RNA) where: Base-Base interactions energy: -25.227 where: short stacking energy: -24.731 Base-Backbone interact. energy: -0.028 local terms energy: -57.356988 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: -3.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -77.222588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.222588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.222588 (E_RNA) where: Base-Base interactions energy: -38.726 where: short stacking energy: -26.983 Base-Backbone interact. energy: 0.625 local terms energy: -39.120992 where: bonds (distance) C4'-P energy: -10.408 bonds (distance) P-C4' energy: -10.728 flat angles C4'-P-C4' energy: -13.620 flat angles P-C4'-P energy: -1.739 tors. eta vs tors. theta energy: -2.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -205.400777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.400777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.400777 (E_RNA) where: Base-Base interactions energy: -131.537 where: short stacking energy: -51.469 Base-Backbone interact. energy: -0.012 local terms energy: -73.851172 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -14.061 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: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -216.506244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.506244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.506244 (E_RNA) where: Base-Base interactions energy: -139.109 where: short stacking energy: -71.351 Base-Backbone interact. energy: -0.012 local terms energy: -77.384846 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -6.032 tors. eta vs tors. theta energy: -23.397 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: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -184.565939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.565939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.565939 (E_RNA) where: Base-Base interactions energy: -122.401 where: short stacking energy: -55.566 Base-Backbone interact. energy: 0.802 local terms energy: -62.966513 where: bonds (distance) C4'-P energy: -10.156 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -13.967 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: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -174.916017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.916017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.916017 (E_RNA) where: Base-Base interactions energy: -107.681 where: short stacking energy: -55.141 Base-Backbone interact. energy: -0.527 local terms energy: -66.708197 where: bonds (distance) C4'-P energy: -9.942 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -15.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -143.768076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.768076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.768076 (E_RNA) where: Base-Base interactions energy: -81.851 where: short stacking energy: -53.058 Base-Backbone interact. energy: -0.263 local terms energy: -61.654193 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -12.362 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: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -101.604871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.604871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.604871 (E_RNA) where: Base-Base interactions energy: -52.000 where: short stacking energy: -33.195 Base-Backbone interact. energy: -0.025 local terms energy: -49.579289 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -12.139 flat angles C4'-P-C4' energy: -12.867 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -0.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -99.310045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.310045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.310045 (E_RNA) where: Base-Base interactions energy: -44.979 where: short stacking energy: -44.979 Base-Backbone interact. energy: 1.079 local terms energy: -55.410275 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -12.148 flat angles C4'-P-C4' energy: -11.209 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -7.944 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: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -115.787706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.787706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.787706 (E_RNA) where: Base-Base interactions energy: -62.351 where: short stacking energy: -39.996 Base-Backbone interact. energy: -1.206 local terms energy: -52.230080 where: bonds (distance) C4'-P energy: -11.415 bonds (distance) P-C4' energy: -11.140 flat angles C4'-P-C4' energy: -12.786 flat angles P-C4'-P energy: -6.921 tors. eta vs tors. theta energy: -9.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -78.696716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.696716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.696716 (E_RNA) where: Base-Base interactions energy: -27.745 where: short stacking energy: -28.345 Base-Backbone interact. energy: -0.028 local terms energy: -50.923394 where: bonds (distance) C4'-P energy: -8.254 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -2.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -90.206308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.206308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.206308 (E_RNA) where: Base-Base interactions energy: -36.134 where: short stacking energy: -22.579 Base-Backbone interact. energy: -0.014 local terms energy: -54.058494 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -10.220 flat angles P-C4'-P energy: -6.947 tors. eta vs tors. theta energy: -3.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -194.722899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.722899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.722899 (E_RNA) where: Base-Base interactions energy: -114.547 where: short stacking energy: -57.572 Base-Backbone interact. energy: -0.297 local terms energy: -79.878490 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -21.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -219.483550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.483550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.483550 (E_RNA) where: Base-Base interactions energy: -144.527 where: short stacking energy: -68.567 Base-Backbone interact. energy: -0.014 local terms energy: -74.942632 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: -20.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -191.640839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.640839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.640839 (E_RNA) where: Base-Base interactions energy: -120.874 where: short stacking energy: -66.240 Base-Backbone interact. energy: -0.470 local terms energy: -70.297607 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -12.710 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -18.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -166.388886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.388886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.388886 (E_RNA) where: Base-Base interactions energy: -94.661 where: short stacking energy: -47.053 Base-Backbone interact. energy: -0.129 local terms energy: -71.598584 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -13.186 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -13.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -142.423890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.423890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.423890 (E_RNA) where: Base-Base interactions energy: -88.909 where: short stacking energy: -47.731 Base-Backbone interact. energy: -0.321 local terms energy: -53.193531 where: bonds (distance) C4'-P energy: -11.719 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -11.961 flat angles P-C4'-P energy: -5.696 tors. eta vs tors. theta energy: -7.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -98.653579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.653579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.653579 (E_RNA) where: Base-Base interactions energy: -40.857 where: short stacking energy: -31.152 Base-Backbone interact. energy: -0.020 local terms energy: -57.775942 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -9.916 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: -7.050 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: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -103.703960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.703960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.703960 (E_RNA) where: Base-Base interactions energy: -51.888 where: short stacking energy: -23.224 Base-Backbone interact. energy: -0.783 local terms energy: -51.032429 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -5.747 tors. eta vs tors. theta energy: 1.929 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: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -83.605488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.605488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.605488 (E_RNA) where: Base-Base interactions energy: -30.318 where: short stacking energy: -30.318 Base-Backbone interact. energy: -0.006 local terms energy: -53.281390 where: bonds (distance) C4'-P energy: -11.052 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -12.540 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -5.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -89.430331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.430331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.430331 (E_RNA) where: Base-Base interactions energy: -46.162 where: short stacking energy: -26.136 Base-Backbone interact. energy: 0.587 local terms energy: -43.855648 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -12.404 flat angles C4'-P-C4' energy: -11.554 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -1.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -80.932822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.932822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.932822 (E_RNA) where: Base-Base interactions energy: -25.157 where: short stacking energy: -24.681 Base-Backbone interact. energy: -0.066 local terms energy: -55.709377 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -6.498 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: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -227.433565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.433565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.433565 (E_RNA) where: Base-Base interactions energy: -148.664 where: short stacking energy: -74.309 Base-Backbone interact. energy: -0.003 local terms energy: -78.766508 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -18.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -190.739426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.739426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.739426 (E_RNA) where: Base-Base interactions energy: -110.320 where: short stacking energy: -57.445 Base-Backbone interact. energy: -0.016 local terms energy: -80.403711 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -19.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -182.243850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.243850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.243850 (E_RNA) where: Base-Base interactions energy: -112.098 where: short stacking energy: -64.635 Base-Backbone interact. energy: -0.006 local terms energy: -70.139855 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -15.541 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: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -166.627955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.627955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.627955 (E_RNA) where: Base-Base interactions energy: -108.832 where: short stacking energy: -52.907 Base-Backbone interact. energy: -0.108 local terms energy: -57.688435 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -12.488 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -6.490 tors. eta vs tors. theta energy: -9.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -171.409466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.409466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.409466 (E_RNA) where: Base-Base interactions energy: -101.320 where: short stacking energy: -55.741 Base-Backbone interact. energy: -0.085 local terms energy: -70.003789 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -16.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -100.731630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.731630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.731630 (E_RNA) where: Base-Base interactions energy: -44.145 where: short stacking energy: -29.895 Base-Backbone interact. energy: -0.886 local terms energy: -55.700845 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -13.732 flat angles C4'-P-C4' energy: -10.851 flat angles P-C4'-P energy: -6.777 tors. eta vs tors. theta energy: -8.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -130.132345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.132345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.132345 (E_RNA) where: Base-Base interactions energy: -77.207 where: short stacking energy: -44.982 Base-Backbone interact. energy: -0.136 local terms energy: -52.789653 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -2.851 tors. eta vs tors. theta energy: -6.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -90.014967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.014967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.014967 (E_RNA) where: Base-Base interactions energy: -53.397 where: short stacking energy: -23.658 Base-Backbone interact. energy: 0.511 local terms energy: -37.129419 where: bonds (distance) C4'-P energy: -9.507 bonds (distance) P-C4' energy: -12.824 flat angles C4'-P-C4' energy: -11.138 flat angles P-C4'-P energy: -4.459 tors. eta vs tors. theta energy: 0.798 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: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -85.935313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.935313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.935313 (E_RNA) where: Base-Base interactions energy: -34.737 where: short stacking energy: -29.120 Base-Backbone interact. energy: -0.904 local terms energy: -50.294432 where: bonds (distance) C4'-P energy: -10.353 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -5.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -86.597287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.597287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.597287 (E_RNA) where: Base-Base interactions energy: -43.712 where: short stacking energy: -21.905 Base-Backbone interact. energy: -1.169 local terms energy: -41.716563 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -12.523 flat angles C4'-P-C4' energy: -9.225 flat angles P-C4'-P energy: -5.026 tors. eta vs tors. theta energy: -2.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -219.452592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.452592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.452592 (E_RNA) where: Base-Base interactions energy: -145.218 where: short stacking energy: -69.216 Base-Backbone interact. energy: -0.021 local terms energy: -74.214285 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -16.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -177.705330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.705330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.705330 (E_RNA) where: Base-Base interactions energy: -109.348 where: short stacking energy: -61.541 Base-Backbone interact. energy: -1.895 local terms energy: -66.462355 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -13.519 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -13.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -179.407878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.407878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.407878 (E_RNA) where: Base-Base interactions energy: -108.851 where: short stacking energy: -58.867 Base-Backbone interact. energy: -0.787 local terms energy: -69.769857 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -17.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -167.829088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.829088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.829088 (E_RNA) where: Base-Base interactions energy: -100.119 where: short stacking energy: -44.498 Base-Backbone interact. energy: -0.120 local terms energy: -67.590060 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -11.946 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -12.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -164.976186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.976186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.976186 (E_RNA) where: Base-Base interactions energy: -100.567 where: short stacking energy: -60.080 Base-Backbone interact. energy: 0.475 local terms energy: -64.884494 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -13.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -151.736817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.736817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.736817 (E_RNA) where: Base-Base interactions energy: -92.650 where: short stacking energy: -51.376 Base-Backbone interact. energy: -0.105 local terms energy: -58.981058 where: bonds (distance) C4'-P energy: -12.427 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -9.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -91.643406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.643406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.643406 (E_RNA) where: Base-Base interactions energy: -40.669 where: short stacking energy: -38.956 Base-Backbone interact. energy: -0.226 local terms energy: -50.748280 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -12.763 flat angles P-C4'-P energy: -3.522 tors. eta vs tors. theta energy: -7.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -88.539100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.539100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.539100 (E_RNA) where: Base-Base interactions energy: -44.745 where: short stacking energy: -27.718 Base-Backbone interact. energy: -0.198 local terms energy: -43.596328 where: bonds (distance) C4'-P energy: -9.023 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -9.249 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -1.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -80.739577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.739577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.739577 (E_RNA) where: Base-Base interactions energy: -34.862 where: short stacking energy: -34.862 Base-Backbone interact. energy: -0.029 local terms energy: -45.848758 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -12.296 flat angles C4'-P-C4' energy: -9.675 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -3.181 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: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -83.069678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.069678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.069678 (E_RNA) where: Base-Base interactions energy: -31.233 where: short stacking energy: -28.807 Base-Backbone interact. energy: -0.074 local terms energy: -51.762655 where: bonds (distance) C4'-P energy: -12.290 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -7.449 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -6.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -199.969200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.969200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.969200 (E_RNA) where: Base-Base interactions energy: -125.057 where: short stacking energy: -71.205 Base-Backbone interact. energy: -0.185 local terms energy: -74.727482 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -20.269 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: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -217.283122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.283122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.283122 (E_RNA) where: Base-Base interactions energy: -143.126 where: short stacking energy: -70.841 Base-Backbone interact. energy: -0.010 local terms energy: -74.147559 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -16.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -180.298704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.298704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.298704 (E_RNA) where: Base-Base interactions energy: -110.042 where: short stacking energy: -68.445 Base-Backbone interact. energy: 0.154 local terms energy: -70.410536 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -15.995 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: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -168.430542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.430542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.430542 (E_RNA) where: Base-Base interactions energy: -105.436 where: short stacking energy: -57.145 Base-Backbone interact. energy: -0.059 local terms energy: -62.934729 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -10.479 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -12.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -176.997325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.997325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.997325 (E_RNA) where: Base-Base interactions energy: -112.255 where: short stacking energy: -56.213 Base-Backbone interact. energy: -0.069 local terms energy: -64.674266 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -6.687 tors. eta vs tors. theta energy: -13.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -149.220101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.220101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.220101 (E_RNA) where: Base-Base interactions energy: -84.027 where: short stacking energy: -43.096 Base-Backbone interact. energy: -1.353 local terms energy: -63.839859 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -6.011 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: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -119.406455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.406455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.406455 (E_RNA) where: Base-Base interactions energy: -67.285 where: short stacking energy: -33.504 Base-Backbone interact. energy: -0.016 local terms energy: -52.105867 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -5.263 flat angles P-C4'-P energy: -5.812 tors. eta vs tors. theta energy: -7.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -99.481466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.481466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.481466 (E_RNA) where: Base-Base interactions energy: -40.151 where: short stacking energy: -34.512 Base-Backbone interact. energy: -0.064 local terms energy: -59.266214 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: -4.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -103.335815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.335815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.335815 (E_RNA) where: Base-Base interactions energy: -52.122 where: short stacking energy: -28.494 Base-Backbone interact. energy: -0.400 local terms energy: -50.813291 where: bonds (distance) C4'-P energy: -10.195 bonds (distance) P-C4' energy: -10.882 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -83.705817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.705817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.705817 (E_RNA) where: Base-Base interactions energy: -34.471 where: short stacking energy: -22.567 Base-Backbone interact. energy: -1.008 local terms energy: -48.226841 where: bonds (distance) C4'-P energy: -10.448 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -6.764 tors. eta vs tors. theta energy: -2.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -211.286948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.286948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.286948 (E_RNA) where: Base-Base interactions energy: -132.271 where: short stacking energy: -63.513 Base-Backbone interact. energy: -1.269 local terms energy: -77.747720 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -18.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -187.732260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.732260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.732260 (E_RNA) where: Base-Base interactions energy: -115.127 where: short stacking energy: -57.979 Base-Backbone interact. energy: -0.145 local terms energy: -72.459975 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -15.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -205.196802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.196802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.196802 (E_RNA) where: Base-Base interactions energy: -136.000 where: short stacking energy: -63.191 Base-Backbone interact. energy: -0.000 local terms energy: -69.196156 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -11.328 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: -19.367 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: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -179.869207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.869207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.869207 (E_RNA) where: Base-Base interactions energy: -111.172 where: short stacking energy: -56.064 Base-Backbone interact. energy: -0.022 local terms energy: -68.675168 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -11.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -165.311284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.311284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.311284 (E_RNA) where: Base-Base interactions energy: -102.135 where: short stacking energy: -55.257 Base-Backbone interact. energy: -0.293 local terms energy: -62.883174 where: bonds (distance) C4'-P energy: -11.756 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -12.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -151.749736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.749736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.749736 (E_RNA) where: Base-Base interactions energy: -84.901 where: short stacking energy: -45.660 Base-Backbone interact. energy: -0.221 local terms energy: -66.627021 where: bonds (distance) C4'-P energy: -11.594 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -13.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -107.428823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.428823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.428823 (E_RNA) where: Base-Base interactions energy: -54.877 where: short stacking energy: -31.541 Base-Backbone interact. energy: -0.390 local terms energy: -52.161657 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -7.289 tors. eta vs tors. theta energy: -0.841 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: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -83.428956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.428956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.428956 (E_RNA) where: Base-Base interactions energy: -33.627 where: short stacking energy: -29.276 Base-Backbone interact. energy: -0.407 local terms energy: -49.394511 where: bonds (distance) C4'-P energy: -6.866 bonds (distance) P-C4' energy: -9.938 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -6.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -78.405637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.405637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.405637 (E_RNA) where: Base-Base interactions energy: -32.276 where: short stacking energy: -24.850 Base-Backbone interact. energy: -0.673 local terms energy: -45.456834 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -9.346 flat angles C4'-P-C4' energy: -10.242 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -3.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -85.717705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.717705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.717705 (E_RNA) where: Base-Base interactions energy: -32.734 where: short stacking energy: -31.893 Base-Backbone interact. energy: -0.066 local terms energy: -52.917881 where: bonds (distance) C4'-P energy: -9.495 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -11.712 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -6.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -204.686653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.686653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.686653 (E_RNA) where: Base-Base interactions energy: -126.528 where: short stacking energy: -73.716 Base-Backbone interact. energy: -1.025 local terms energy: -77.133641 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -22.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -185.403521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.403521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.403521 (E_RNA) where: Base-Base interactions energy: -114.922 where: short stacking energy: -61.240 Base-Backbone interact. energy: -1.259 local terms energy: -69.222874 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -10.738 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -19.217 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: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -194.847229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.847229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.847229 (E_RNA) where: Base-Base interactions energy: -125.889 where: short stacking energy: -59.704 Base-Backbone interact. energy: -1.188 local terms energy: -67.769479 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -15.318 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: 290 Temperature: 1.050000 Total energy: -181.526881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.526881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.526881 (E_RNA) where: Base-Base interactions energy: -111.320 where: short stacking energy: -59.152 Base-Backbone interact. energy: -0.004 local terms energy: -70.202104 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -10.596 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -18.212 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: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -174.354229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.354229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.354229 (E_RNA) where: Base-Base interactions energy: -124.174 where: short stacking energy: -57.532 Base-Backbone interact. energy: -0.662 local terms energy: -49.518489 where: bonds (distance) C4'-P energy: -9.967 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -10.594 flat angles P-C4'-P energy: -2.292 tors. eta vs tors. theta energy: -12.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -156.497791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.497791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.497791 (E_RNA) where: Base-Base interactions energy: -92.852 where: short stacking energy: -46.144 Base-Backbone interact. energy: 0.027 local terms energy: -63.672313 where: bonds (distance) C4'-P energy: -10.819 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -6.666 tors. eta vs tors. theta energy: -14.523 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: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -91.315009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.315009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.315009 (E_RNA) where: Base-Base interactions energy: -40.243 where: short stacking energy: -33.790 Base-Backbone interact. energy: -0.149 local terms energy: -50.922778 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -11.088 flat angles C4'-P-C4' energy: -11.292 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: -3.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -83.006003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.006003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.006003 (E_RNA) where: Base-Base interactions energy: -35.650 where: short stacking energy: -29.264 Base-Backbone interact. energy: -0.422 local terms energy: -46.933374 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -10.429 flat angles C4'-P-C4' energy: -12.332 flat angles P-C4'-P energy: -4.390 tors. eta vs tors. theta energy: -4.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -77.286705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.286705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.286705 (E_RNA) where: Base-Base interactions energy: -31.575 where: short stacking energy: -30.697 Base-Backbone interact. energy: -0.208 local terms energy: -45.503993 where: bonds (distance) C4'-P energy: -11.706 bonds (distance) P-C4' energy: -12.182 flat angles C4'-P-C4' energy: -12.048 flat angles P-C4'-P energy: -5.436 tors. eta vs tors. theta energy: -4.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -72.813187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.813187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.813187 (E_RNA) where: Base-Base interactions energy: -22.425 where: short stacking energy: -18.104 Base-Backbone interact. energy: -0.236 local terms energy: -50.152726 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: 0.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -213.096438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.096438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.096438 (E_RNA) where: Base-Base interactions energy: -131.093 where: short stacking energy: -69.649 Base-Backbone interact. energy: -1.308 local terms energy: -80.695551 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -23.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -200.284992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.284992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.284992 (E_RNA) where: Base-Base interactions energy: -129.739 where: short stacking energy: -70.529 Base-Backbone interact. energy: -0.027 local terms energy: -70.518389 where: bonds (distance) C4'-P energy: -11.506 bonds (distance) P-C4' energy: -13.774 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -19.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -180.253424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.253424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.253424 (E_RNA) where: Base-Base interactions energy: -106.727 where: short stacking energy: -61.884 Base-Backbone interact. energy: -1.040 local terms energy: -72.486419 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -10.356 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -17.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -165.055301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.055301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.055301 (E_RNA) where: Base-Base interactions energy: -104.263 where: short stacking energy: -59.517 Base-Backbone interact. energy: -0.219 local terms energy: -60.573592 where: bonds (distance) C4'-P energy: -11.394 bonds (distance) P-C4' energy: -13.714 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -5.832 tors. eta vs tors. theta energy: -13.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -169.724735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.724735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.724735 (E_RNA) where: Base-Base interactions energy: -100.274 where: short stacking energy: -55.104 Base-Backbone interact. energy: -0.102 local terms energy: -69.348815 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -13.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -146.036806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.036806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.036806 (E_RNA) where: Base-Base interactions energy: -83.683 where: short stacking energy: -57.497 Base-Backbone interact. energy: -0.016 local terms energy: -62.338234 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -10.243 flat angles C4'-P-C4' energy: -11.211 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -15.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -90.480265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.480265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.480265 (E_RNA) where: Base-Base interactions energy: -36.787 where: short stacking energy: -34.497 Base-Backbone interact. energy: -0.286 local terms energy: -53.406699 where: bonds (distance) C4'-P energy: -9.926 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -11.356 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -5.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -93.099489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.099489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.099489 (E_RNA) where: Base-Base interactions energy: -39.945 where: short stacking energy: -33.055 Base-Backbone interact. energy: 0.086 local terms energy: -53.240645 where: bonds (distance) C4'-P energy: -9.087 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -11.934 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -8.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -84.890631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.890631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.890631 (E_RNA) where: Base-Base interactions energy: -28.200 where: short stacking energy: -27.543 Base-Backbone interact. energy: -0.064 local terms energy: -56.626538 where: bonds (distance) C4'-P energy: -10.918 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -6.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -73.776715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.776715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.776715 (E_RNA) where: Base-Base interactions energy: -32.275 where: short stacking energy: -18.709 Base-Backbone interact. energy: -0.397 local terms energy: -41.104457 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -10.473 flat angles C4'-P-C4' energy: -12.444 flat angles P-C4'-P energy: -6.946 tors. eta vs tors. theta energy: 1.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -202.681975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.681975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.681975 (E_RNA) where: Base-Base interactions energy: -128.664 where: short stacking energy: -68.572 Base-Backbone interact. energy: -0.114 local terms energy: -73.903930 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -17.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -208.895919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.895919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.895919 (E_RNA) where: Base-Base interactions energy: -131.195 where: short stacking energy: -63.140 Base-Backbone interact. energy: -0.310 local terms energy: -77.390579 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -18.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -180.394149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.394149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.394149 (E_RNA) where: Base-Base interactions energy: -109.172 where: short stacking energy: -56.342 Base-Backbone interact. energy: 0.538 local terms energy: -71.759418 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -16.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -159.841270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.841270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.841270 (E_RNA) where: Base-Base interactions energy: -94.886 where: short stacking energy: -59.659 Base-Backbone interact. energy: -0.000 local terms energy: -64.954959 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -12.232 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -12.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -162.687112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.687112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.687112 (E_RNA) where: Base-Base interactions energy: -99.389 where: short stacking energy: -48.663 Base-Backbone interact. energy: 0.856 local terms energy: -64.154018 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -5.143 tors. eta vs tors. theta energy: -11.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -123.706792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.706792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.706792 (E_RNA) where: Base-Base interactions energy: -66.321 where: short stacking energy: -42.543 Base-Backbone interact. energy: -0.792 local terms energy: -56.593688 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -12.320 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -4.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -85.212417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.212417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.212417 (E_RNA) where: Base-Base interactions energy: -33.169 where: short stacking energy: -30.613 Base-Backbone interact. energy: -0.084 local terms energy: -51.959914 where: bonds (distance) C4'-P energy: -10.111 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -11.635 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -6.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -103.753878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.753878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.753878 (E_RNA) where: Base-Base interactions energy: -51.473 where: short stacking energy: -36.666 Base-Backbone interact. energy: 0.897 local terms energy: -53.178147 where: bonds (distance) C4'-P energy: -8.399 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -5.702 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: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -85.102849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.102849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.102849 (E_RNA) where: Base-Base interactions energy: -27.828 where: short stacking energy: -26.682 Base-Backbone interact. energy: -0.029 local terms energy: -57.245561 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -3.989 tors. eta vs tors. theta energy: -5.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -83.008937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.008937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.008937 (E_RNA) where: Base-Base interactions energy: -30.852 where: short stacking energy: -30.674 Base-Backbone interact. energy: -0.337 local terms energy: -51.819528 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -11.135 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: -4.943 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: 293 Temperature: 0.900000 Total energy: -224.630836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.630836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.630836 (E_RNA) where: Base-Base interactions energy: -144.440 where: short stacking energy: -75.443 Base-Backbone interact. energy: -0.004 local terms energy: -80.186824 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -19.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -176.121177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.121177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.121177 (E_RNA) where: Base-Base interactions energy: -106.111 where: short stacking energy: -58.769 Base-Backbone interact. energy: -0.002 local terms energy: -70.007828 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: -14.524 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: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -192.839109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.839109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.839109 (E_RNA) where: Base-Base interactions energy: -118.820 where: short stacking energy: -57.346 Base-Backbone interact. energy: -1.615 local terms energy: -72.403977 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -15.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -172.438755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.438755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.438755 (E_RNA) where: Base-Base interactions energy: -105.067 where: short stacking energy: -59.165 Base-Backbone interact. energy: -0.214 local terms energy: -67.157739 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -7.432 tors. eta vs tors. theta energy: -11.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -154.944858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.944858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.944858 (E_RNA) where: Base-Base interactions energy: -90.030 where: short stacking energy: -48.643 Base-Backbone interact. energy: -0.531 local terms energy: -64.383386 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -7.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -134.513403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.513403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.513403 (E_RNA) where: Base-Base interactions energy: -73.842 where: short stacking energy: -47.651 Base-Backbone interact. energy: -0.064 local terms energy: -60.607625 where: bonds (distance) C4'-P energy: -9.341 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -7.351 tors. eta vs tors. theta energy: -11.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -92.668031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.668031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.668031 (E_RNA) where: Base-Base interactions energy: -30.982 where: short stacking energy: -30.777 Base-Backbone interact. energy: -0.278 local terms energy: -61.408658 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -11.541 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -8.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -94.456882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.456882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.456882 (E_RNA) where: Base-Base interactions energy: -42.074 where: short stacking energy: -42.074 Base-Backbone interact. energy: 0.599 local terms energy: -52.981565 where: bonds (distance) C4'-P energy: -7.585 bonds (distance) P-C4' energy: -14.096 flat angles C4'-P-C4' energy: -12.739 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -9.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -84.347336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.347336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.347336 (E_RNA) where: Base-Base interactions energy: -33.753 where: short stacking energy: -31.295 Base-Backbone interact. energy: -0.106 local terms energy: -50.488769 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -12.008 flat angles C4'-P-C4' energy: -9.971 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -3.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -95.117880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.117880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.117880 (E_RNA) where: Base-Base interactions energy: -36.697 where: short stacking energy: -34.196 Base-Backbone interact. energy: -0.343 local terms energy: -58.078069 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -12.465 flat angles C4'-P-C4' energy: -11.497 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -7.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -210.750403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.750403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.750403 (E_RNA) where: Base-Base interactions energy: -135.784 where: short stacking energy: -68.371 Base-Backbone interact. energy: -0.006 local terms energy: -74.960622 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -18.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -188.492147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.492147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.492147 (E_RNA) where: Base-Base interactions energy: -114.492 where: short stacking energy: -54.807 Base-Backbone interact. energy: 0.233 local terms energy: -74.232597 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -16.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -190.339486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.339486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.339486 (E_RNA) where: Base-Base interactions energy: -117.983 where: short stacking energy: -65.312 Base-Backbone interact. energy: -0.153 local terms energy: -72.203443 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -17.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -168.691571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.691571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.691571 (E_RNA) where: Base-Base interactions energy: -94.741 where: short stacking energy: -53.024 Base-Backbone interact. energy: -0.462 local terms energy: -73.488002 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -16.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -158.877973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.877973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.877973 (E_RNA) where: Base-Base interactions energy: -92.887 where: short stacking energy: -48.956 Base-Backbone interact. energy: -0.239 local terms energy: -65.752444 where: bonds (distance) C4'-P energy: -12.066 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -9.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -112.189214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.189214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.189214 (E_RNA) where: Base-Base interactions energy: -55.613 where: short stacking energy: -37.333 Base-Backbone interact. energy: -0.039 local terms energy: -56.537655 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -13.074 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -4.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -94.191045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.191045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.191045 (E_RNA) where: Base-Base interactions energy: -32.632 where: short stacking energy: -32.632 Base-Backbone interact. energy: 0.246 local terms energy: -61.804858 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -2.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -92.221263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.221263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.221263 (E_RNA) where: Base-Base interactions energy: -41.987 where: short stacking energy: -25.066 Base-Backbone interact. energy: -0.101 local terms energy: -50.134181 where: bonds (distance) C4'-P energy: -9.893 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -6.049 tors. eta vs tors. theta energy: -1.505 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: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -73.030054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.030054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.030054 (E_RNA) where: Base-Base interactions energy: -28.261 where: short stacking energy: -22.928 Base-Backbone interact. energy: 0.896 local terms energy: -45.664382 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -9.448 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -1.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -84.460015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.460015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.460015 (E_RNA) where: Base-Base interactions energy: -39.476 where: short stacking energy: -38.924 Base-Backbone interact. energy: -0.805 local terms energy: -44.179026 where: bonds (distance) C4'-P energy: -12.353 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -12.086 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -3.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -203.820541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.820541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.820541 (E_RNA) where: Base-Base interactions energy: -125.954 where: short stacking energy: -63.422 Base-Backbone interact. energy: -0.001 local terms energy: -77.865253 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -17.220 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: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -196.747319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.747319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.747319 (E_RNA) where: Base-Base interactions energy: -121.432 where: short stacking energy: -67.140 Base-Backbone interact. energy: -0.105 local terms energy: -75.210700 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -14.165 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -17.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -186.194792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.194792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.194792 (E_RNA) where: Base-Base interactions energy: -113.196 where: short stacking energy: -62.875 Base-Backbone interact. energy: -0.010 local terms energy: -72.988931 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -18.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -165.301678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.301678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.301678 (E_RNA) where: Base-Base interactions energy: -97.993 where: short stacking energy: -52.229 Base-Backbone interact. energy: -0.004 local terms energy: -67.304695 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -13.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -147.671310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.671310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.671310 (E_RNA) where: Base-Base interactions energy: -82.973 where: short stacking energy: -55.376 Base-Backbone interact. energy: -0.418 local terms energy: -64.279862 where: bonds (distance) C4'-P energy: -8.981 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -6.663 tors. eta vs tors. theta energy: -16.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -127.452108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.452108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.452108 (E_RNA) where: Base-Base interactions energy: -66.071 where: short stacking energy: -42.007 Base-Backbone interact. energy: -0.633 local terms energy: -60.747615 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -12.792 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -7.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -85.365227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.365227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.365227 (E_RNA) where: Base-Base interactions energy: -33.554 where: short stacking energy: -33.554 Base-Backbone interact. energy: -0.036 local terms energy: -51.774400 where: bonds (distance) C4'-P energy: -8.836 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -5.776 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: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -90.451939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.451939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.451939 (E_RNA) where: Base-Base interactions energy: -43.705 where: short stacking energy: -35.574 Base-Backbone interact. energy: -0.058 local terms energy: -46.688212 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -6.099 flat angles P-C4'-P energy: -5.060 tors. eta vs tors. theta energy: -6.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -73.703635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.703635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.703635 (E_RNA) where: Base-Base interactions energy: -24.025 where: short stacking energy: -21.885 Base-Backbone interact. energy: 0.093 local terms energy: -49.771736 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -6.884 tors. eta vs tors. theta energy: 0.466 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: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -76.079500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.079500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.079500 (E_RNA) where: Base-Base interactions energy: -24.085 where: short stacking energy: -20.579 Base-Backbone interact. energy: -0.180 local terms energy: -51.815271 where: bonds (distance) C4'-P energy: -9.619 bonds (distance) P-C4' energy: -12.577 flat angles C4'-P-C4' energy: -13.206 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -4.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -209.946077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.946077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.946077 (E_RNA) where: Base-Base interactions energy: -129.117 where: short stacking energy: -72.095 Base-Backbone interact. energy: 0.836 local terms energy: -81.665052 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -19.587 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: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -209.137182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.137182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.137182 (E_RNA) where: Base-Base interactions energy: -132.031 where: short stacking energy: -69.028 Base-Backbone interact. energy: -0.080 local terms energy: -77.025958 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -21.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -190.157801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.157801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.157801 (E_RNA) where: Base-Base interactions energy: -109.408 where: short stacking energy: -61.315 Base-Backbone interact. energy: -0.003 local terms energy: -80.746456 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -21.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -165.901739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.901739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.901739 (E_RNA) where: Base-Base interactions energy: -98.322 where: short stacking energy: -54.674 Base-Backbone interact. energy: -0.504 local terms energy: -67.074877 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -15.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -133.744073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.744073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.744073 (E_RNA) where: Base-Base interactions energy: -73.898 where: short stacking energy: -40.317 Base-Backbone interact. energy: -0.512 local terms energy: -59.334025 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -12.378 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -6.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -162.368812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.368812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.368812 (E_RNA) where: Base-Base interactions energy: -96.135 where: short stacking energy: -51.279 Base-Backbone interact. energy: -0.018 local terms energy: -66.215703 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -12.500 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: 296 Temperature: 1.200000 Total energy: -107.191169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.191169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.191169 (E_RNA) where: Base-Base interactions energy: -53.373 where: short stacking energy: -36.020 Base-Backbone interact. energy: -1.693 local terms energy: -52.125153 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -8.675 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -5.671 tors. eta vs tors. theta energy: -10.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -89.479870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.479870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.479870 (E_RNA) where: Base-Base interactions energy: -36.802 where: short stacking energy: -35.078 Base-Backbone interact. energy: -0.153 local terms energy: -52.525178 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -10.343 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -6.824 tors. eta vs tors. theta energy: -7.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -90.367511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.367511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.367511 (E_RNA) where: Base-Base interactions energy: -44.831 where: short stacking energy: -28.359 Base-Backbone interact. energy: -0.319 local terms energy: -45.217567 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -6.960 flat angles P-C4'-P energy: -3.641 tors. eta vs tors. theta energy: -4.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -85.086061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.086061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.086061 (E_RNA) where: Base-Base interactions energy: -38.984 where: short stacking energy: -26.387 Base-Backbone interact. energy: -0.026 local terms energy: -46.075650 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -7.054 flat angles C4'-P-C4' energy: -10.613 flat angles P-C4'-P energy: -6.117 tors. eta vs tors. theta energy: -5.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -211.908185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.908185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.908185 (E_RNA) where: Base-Base interactions energy: -136.022 where: short stacking energy: -68.162 Base-Backbone interact. energy: -0.032 local terms energy: -75.854583 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -18.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -179.024559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.024559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.024559 (E_RNA) where: Base-Base interactions energy: -107.990 where: short stacking energy: -54.079 Base-Backbone interact. energy: -0.380 local terms energy: -70.654187 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -13.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -205.185460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.185460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.185460 (E_RNA) where: Base-Base interactions energy: -132.485 where: short stacking energy: -63.998 Base-Backbone interact. energy: -0.004 local terms energy: -72.696803 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -12.885 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -18.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -165.497305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.497305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.497305 (E_RNA) where: Base-Base interactions energy: -98.058 where: short stacking energy: -53.117 Base-Backbone interact. energy: -0.566 local terms energy: -66.872895 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -12.735 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -12.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -132.211535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.211535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.211535 (E_RNA) where: Base-Base interactions energy: -77.850 where: short stacking energy: -40.514 Base-Backbone interact. energy: -0.162 local terms energy: -54.199777 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -11.869 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -5.164 tors. eta vs tors. theta energy: -5.271 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: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -163.350058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.350058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.350058 (E_RNA) where: Base-Base interactions energy: -108.261 where: short stacking energy: -53.610 Base-Backbone interact. energy: -0.098 local terms energy: -54.990893 where: bonds (distance) C4'-P energy: -11.279 bonds (distance) P-C4' energy: -9.198 flat angles C4'-P-C4' energy: -8.061 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -18.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -103.751700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.751700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.751700 (E_RNA) where: Base-Base interactions energy: -54.515 where: short stacking energy: -27.234 Base-Backbone interact. energy: -0.212 local terms energy: -49.025273 where: bonds (distance) C4'-P energy: -9.519 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -9.883 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -3.818 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: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -109.874620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.874620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.874620 (E_RNA) where: Base-Base interactions energy: -56.236 where: short stacking energy: -37.356 Base-Backbone interact. energy: 0.059 local terms energy: -53.697778 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -12.315 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -1.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -94.290241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.290241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.290241 (E_RNA) where: Base-Base interactions energy: -35.185 where: short stacking energy: -34.735 Base-Backbone interact. energy: 0.227 local terms energy: -59.332724 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -12.679 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -5.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -78.990970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.990970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.990970 (E_RNA) where: Base-Base interactions energy: -28.556 where: short stacking energy: -20.886 Base-Backbone interact. energy: -0.049 local terms energy: -50.385446 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -11.328 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: 2.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -213.987646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.987646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.987646 (E_RNA) where: Base-Base interactions energy: -131.212 where: short stacking energy: -75.611 Base-Backbone interact. energy: -1.437 local terms energy: -81.338868 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -14.096 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -22.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -183.433101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.433101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.433101 (E_RNA) where: Base-Base interactions energy: -111.493 where: short stacking energy: -59.514 Base-Backbone interact. energy: -0.257 local terms energy: -71.683041 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -10.729 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -16.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -213.043880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.043880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.043880 (E_RNA) where: Base-Base interactions energy: -134.477 where: short stacking energy: -69.467 Base-Backbone interact. energy: -0.075 local terms energy: -78.492814 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -21.465 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: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -162.708953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.708953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.708953 (E_RNA) where: Base-Base interactions energy: -94.088 where: short stacking energy: -49.430 Base-Backbone interact. energy: -0.117 local terms energy: -68.504449 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -10.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -150.798781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.798781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.798781 (E_RNA) where: Base-Base interactions energy: -93.308 where: short stacking energy: -47.268 Base-Backbone interact. energy: -0.155 local terms energy: -57.335852 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -7.166 tors. eta vs tors. theta energy: -8.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -97.863689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.863689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.863689 (E_RNA) where: Base-Base interactions energy: -48.223 where: short stacking energy: -20.865 Base-Backbone interact. energy: -0.138 local terms energy: -49.502550 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -10.326 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: 0.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -95.091774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.091774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.091774 (E_RNA) where: Base-Base interactions energy: -40.701 where: short stacking energy: -31.353 Base-Backbone interact. energy: 1.095 local terms energy: -55.485870 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -9.631 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -6.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -102.074290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.074290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.074290 (E_RNA) where: Base-Base interactions energy: -53.292 where: short stacking energy: -36.333 Base-Backbone interact. energy: -0.286 local terms energy: -48.496601 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -9.285 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -0.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -93.698728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.698728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.698728 (E_RNA) where: Base-Base interactions energy: -40.206 where: short stacking energy: -31.872 Base-Backbone interact. energy: 0.062 local terms energy: -53.554471 where: bonds (distance) C4'-P energy: -11.573 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -6.340 tors. eta vs tors. theta energy: -4.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -76.411985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.411985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.411985 (E_RNA) where: Base-Base interactions energy: -25.415 where: short stacking energy: -22.170 Base-Backbone interact. energy: -0.099 local terms energy: -50.897243 where: bonds (distance) C4'-P energy: -10.994 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -6.586 tors. eta vs tors. theta energy: -4.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -206.987845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.987845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.987845 (E_RNA) where: Base-Base interactions energy: -133.458 where: short stacking energy: -68.420 Base-Backbone interact. energy: -0.025 local terms energy: -73.504974 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -14.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -208.907360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.907360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.907360 (E_RNA) where: Base-Base interactions energy: -127.214 where: short stacking energy: -73.945 Base-Backbone interact. energy: -1.994 local terms energy: -79.698994 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -23.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -205.602038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.602038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.602038 (E_RNA) where: Base-Base interactions energy: -131.703 where: short stacking energy: -59.085 Base-Backbone interact. energy: 0.243 local terms energy: -74.142130 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -19.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -174.958180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.958180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.958180 (E_RNA) where: Base-Base interactions energy: -114.026 where: short stacking energy: -60.121 Base-Backbone interact. energy: -0.567 local terms energy: -60.365381 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -12.734 flat angles P-C4'-P energy: -6.407 tors. eta vs tors. theta energy: -13.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -175.448956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.448956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.448956 (E_RNA) where: Base-Base interactions energy: -104.118 where: short stacking energy: -55.702 Base-Backbone interact. energy: -0.271 local terms energy: -71.059591 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -13.847 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: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -101.490616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.490616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.490616 (E_RNA) where: Base-Base interactions energy: -42.408 where: short stacking energy: -42.099 Base-Backbone interact. energy: -0.150 local terms energy: -58.932734 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -8.246 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: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -94.230737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.230737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.230737 (E_RNA) where: Base-Base interactions energy: -38.730 where: short stacking energy: -36.145 Base-Backbone interact. energy: -0.186 local terms energy: -55.315262 where: bonds (distance) C4'-P energy: -7.965 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -12.733 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -9.347 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: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -94.057237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.057237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.057237 (E_RNA) where: Base-Base interactions energy: -36.942 where: short stacking energy: -25.630 Base-Backbone interact. energy: -0.296 local terms energy: -56.819544 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -12.258 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -6.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -87.458373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.458373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.458373 (E_RNA) where: Base-Base interactions energy: -28.929 where: short stacking energy: -27.448 Base-Backbone interact. energy: -1.931 local terms energy: -56.597979 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -1.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -72.170864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.170864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.170864 (E_RNA) where: Base-Base interactions energy: -24.024 where: short stacking energy: -24.123 Base-Backbone interact. energy: 1.021 local terms energy: -49.167513 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -12.228 flat angles C4'-P-C4' energy: -9.517 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -0.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -211.360664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.360664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.360664 (E_RNA) where: Base-Base interactions energy: -132.655 where: short stacking energy: -66.044 Base-Backbone interact. energy: -0.000 local terms energy: -78.705207 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -22.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -199.460246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.460246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.460246 (E_RNA) where: Base-Base interactions energy: -129.551 where: short stacking energy: -70.983 Base-Backbone interact. energy: -0.005 local terms energy: -69.904482 where: bonds (distance) C4'-P energy: -12.083 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -17.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -195.374711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.374711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.374711 (E_RNA) where: Base-Base interactions energy: -125.709 where: short stacking energy: -57.882 Base-Backbone interact. energy: -0.084 local terms energy: -69.581785 where: bonds (distance) C4'-P energy: -10.734 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -16.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -200.619620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.619620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.619620 (E_RNA) where: Base-Base interactions energy: -133.495 where: short stacking energy: -65.883 Base-Backbone interact. energy: -1.442 local terms energy: -65.682760 where: bonds (distance) C4'-P energy: -10.092 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -5.613 tors. eta vs tors. theta energy: -17.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -166.902807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.902807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.902807 (E_RNA) where: Base-Base interactions energy: -104.265 where: short stacking energy: -48.572 Base-Backbone interact. energy: -0.147 local terms energy: -62.490325 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -11.344 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -9.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -101.829257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.829257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.829257 (E_RNA) where: Base-Base interactions energy: -39.784 where: short stacking energy: -36.192 Base-Backbone interact. energy: -0.179 local terms energy: -61.866151 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -7.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -90.538502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.538502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.538502 (E_RNA) where: Base-Base interactions energy: -41.935 where: short stacking energy: -31.845 Base-Backbone interact. energy: 0.040 local terms energy: -48.643383 where: bonds (distance) C4'-P energy: -9.266 bonds (distance) P-C4' energy: -12.551 flat angles C4'-P-C4' energy: -12.739 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -5.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -81.601952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.601952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.601952 (E_RNA) where: Base-Base interactions energy: -24.810 where: short stacking energy: -24.810 Base-Backbone interact. energy: -0.172 local terms energy: -56.619493 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: -4.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -91.252177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.252177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.252177 (E_RNA) where: Base-Base interactions energy: -32.487 where: short stacking energy: -26.466 Base-Backbone interact. energy: 1.189 local terms energy: -59.954481 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -14.251 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -5.451 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: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -81.393040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.393040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.393040 (E_RNA) where: Base-Base interactions energy: -33.031 where: short stacking energy: -30.932 Base-Backbone interact. energy: -0.122 local terms energy: -48.239992 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -11.488 flat angles P-C4'-P energy: -2.147 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: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -196.492255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.492255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.492255 (E_RNA) where: Base-Base interactions energy: -125.778 where: short stacking energy: -57.058 Base-Backbone interact. energy: -0.113 local terms energy: -70.600888 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -13.657 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -17.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -210.587368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.587368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.587368 (E_RNA) where: Base-Base interactions energy: -135.877 where: short stacking energy: -65.054 Base-Backbone interact. energy: -0.529 local terms energy: -74.181527 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -16.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -181.816335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.816335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.816335 (E_RNA) where: Base-Base interactions energy: -117.748 where: short stacking energy: -70.106 Base-Backbone interact. energy: -0.037 local terms energy: -64.031145 where: bonds (distance) C4'-P energy: -9.139 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -18.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -199.606579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.606579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.606579 (E_RNA) where: Base-Base interactions energy: -130.971 where: short stacking energy: -57.618 Base-Backbone interact. energy: 0.761 local terms energy: -69.396374 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -16.566 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: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -155.038516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.038516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.038516 (E_RNA) where: Base-Base interactions energy: -90.337 where: short stacking energy: -54.659 Base-Backbone interact. energy: 0.582 local terms energy: -65.283816 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -12.983 flat angles P-C4'-P energy: -6.848 tors. eta vs tors. theta energy: -12.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -100.301484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.301484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.301484 (E_RNA) where: Base-Base interactions energy: -42.774 where: short stacking energy: -34.770 Base-Backbone interact. energy: -0.156 local terms energy: -57.371886 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -11.376 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -5.194 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: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -86.582604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.582604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.582604 (E_RNA) where: Base-Base interactions energy: -33.314 where: short stacking energy: -30.715 Base-Backbone interact. energy: 1.013 local terms energy: -54.282026 where: bonds (distance) C4'-P energy: -11.589 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -12.125 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -4.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -87.643140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.643140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.643140 (E_RNA) where: Base-Base interactions energy: -36.322 where: short stacking energy: -30.255 Base-Backbone interact. energy: -0.799 local terms energy: -50.522193 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -6.280 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -7.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -82.155235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.155235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.155235 (E_RNA) where: Base-Base interactions energy: -30.170 where: short stacking energy: -30.170 Base-Backbone interact. energy: -0.052 local terms energy: -51.933226 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -10.912 flat angles C4'-P-C4' energy: -9.660 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -6.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -85.389358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.389358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.389358 (E_RNA) where: Base-Base interactions energy: -36.774 where: short stacking energy: -33.788 Base-Backbone interact. energy: -0.564 local terms energy: -48.051617 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -11.667 flat angles C4'-P-C4' energy: -11.272 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -1.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -210.760165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.760165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.760165 (E_RNA) where: Base-Base interactions energy: -135.640 where: short stacking energy: -66.009 Base-Backbone interact. energy: -0.117 local terms energy: -75.003092 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -15.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -205.317398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.317398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.317398 (E_RNA) where: Base-Base interactions energy: -135.422 where: short stacking energy: -67.591 Base-Backbone interact. energy: -0.077 local terms energy: -69.818299 where: bonds (distance) C4'-P energy: -12.129 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -15.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -215.033520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.033520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.033520 (E_RNA) where: Base-Base interactions energy: -133.779 where: short stacking energy: -68.915 Base-Backbone interact. energy: -0.111 local terms energy: -81.143282 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -7.760 tors. eta vs tors. theta energy: -23.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -173.949670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.949670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.949670 (E_RNA) where: Base-Base interactions energy: -111.135 where: short stacking energy: -52.739 Base-Backbone interact. energy: -0.337 local terms energy: -62.477741 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -12.661 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -15.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -146.648057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.648057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.648057 (E_RNA) where: Base-Base interactions energy: -88.611 where: short stacking energy: -46.561 Base-Backbone interact. energy: 0.134 local terms energy: -58.170950 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -11.515 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -5.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -100.283549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.283549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.283549 (E_RNA) where: Base-Base interactions energy: -44.176 where: short stacking energy: -44.176 Base-Backbone interact. energy: -0.006 local terms energy: -56.101660 where: bonds (distance) C4'-P energy: -10.174 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -6.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -129.894331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.894331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.894331 (E_RNA) where: Base-Base interactions energy: -71.169 where: short stacking energy: -42.822 Base-Backbone interact. energy: -0.168 local terms energy: -58.557093 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -13.105 flat angles C4'-P-C4' energy: -12.510 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -8.214 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: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -89.314404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.314404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.314404 (E_RNA) where: Base-Base interactions energy: -38.870 where: short stacking energy: -27.041 Base-Backbone interact. energy: -0.326 local terms energy: -50.118566 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -12.648 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -0.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -82.390452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.390452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.390452 (E_RNA) where: Base-Base interactions energy: -44.231 where: short stacking energy: -26.595 Base-Backbone interact. energy: -0.240 local terms energy: -37.919496 where: bonds (distance) C4'-P energy: -3.820 bonds (distance) P-C4' energy: -12.420 flat angles C4'-P-C4' energy: -10.628 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -1.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -78.145675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.145675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.145675 (E_RNA) where: Base-Base interactions energy: -27.374 where: short stacking energy: -27.336 Base-Backbone interact. energy: -0.095 local terms energy: -50.676660 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -12.145 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -4.849 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: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -212.421044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.421044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.421044 (E_RNA) where: Base-Base interactions energy: -137.318 where: short stacking energy: -62.164 Base-Backbone interact. energy: -0.077 local terms energy: -75.025792 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -13.918 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -18.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -217.520024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.520024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.520024 (E_RNA) where: Base-Base interactions energy: -136.707 where: short stacking energy: -75.752 Base-Backbone interact. energy: -0.017 local terms energy: -80.796049 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -11.792 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -22.893 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: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -210.009580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.009580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.009580 (E_RNA) where: Base-Base interactions energy: -131.509 where: short stacking energy: -71.249 Base-Backbone interact. energy: -0.340 local terms energy: -78.160262 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -11.813 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -22.098 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: 303 Temperature: 1.050000 Total energy: -186.171647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.171647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.171647 (E_RNA) where: Base-Base interactions energy: -115.956 where: short stacking energy: -60.883 Base-Backbone interact. energy: -0.126 local terms energy: -70.089593 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: -17.016 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: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -155.802011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.802011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.802011 (E_RNA) where: Base-Base interactions energy: -95.176 where: short stacking energy: -49.562 Base-Backbone interact. energy: -1.569 local terms energy: -59.057217 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -12.396 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -10.907 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: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -96.694712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.694712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.694712 (E_RNA) where: Base-Base interactions energy: -32.378 where: short stacking energy: -32.378 Base-Backbone interact. energy: -0.002 local terms energy: -64.314433 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -11.048 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: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -123.774888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.774888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.774888 (E_RNA) where: Base-Base interactions energy: -69.929 where: short stacking energy: -51.207 Base-Backbone interact. energy: -0.107 local terms energy: -53.739026 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -10.377 flat angles C4'-P-C4' energy: -11.861 flat angles P-C4'-P energy: -3.769 tors. eta vs tors. theta energy: -11.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -87.269345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.269345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.269345 (E_RNA) where: Base-Base interactions energy: -35.030 where: short stacking energy: -31.482 Base-Backbone interact. energy: 0.314 local terms energy: -52.554026 where: bonds (distance) C4'-P energy: -11.671 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -5.047 tors. eta vs tors. theta energy: -2.409 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: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -88.411277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.411277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.411277 (E_RNA) where: Base-Base interactions energy: -41.217 where: short stacking energy: -35.043 Base-Backbone interact. energy: 0.677 local terms energy: -47.871797 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -12.049 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: 2.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -72.005092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.005092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.005092 (E_RNA) where: Base-Base interactions energy: -23.165 where: short stacking energy: -13.281 Base-Backbone interact. energy: -0.409 local terms energy: -48.431564 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -13.473 flat angles P-C4'-P energy: -4.033 tors. eta vs tors. theta energy: 0.899 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: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -222.467041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.467041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.467041 (E_RNA) where: Base-Base interactions energy: -144.571 where: short stacking energy: -74.416 Base-Backbone interact. energy: -0.024 local terms energy: -77.871882 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -13.228 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -22.877 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: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -210.547067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.547067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.547067 (E_RNA) where: Base-Base interactions energy: -139.986 where: short stacking energy: -66.509 Base-Backbone interact. energy: -0.300 local terms energy: -70.261468 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -14.565 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -18.753 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: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -183.872527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.872527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.872527 (E_RNA) where: Base-Base interactions energy: -122.215 where: short stacking energy: -65.840 Base-Backbone interact. energy: -0.066 local terms energy: -61.591633 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -10.884 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -7.213 tors. eta vs tors. theta energy: -17.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -206.059630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.059630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.059630 (E_RNA) where: Base-Base interactions energy: -131.869 where: short stacking energy: -68.739 Base-Backbone interact. energy: -1.374 local terms energy: -72.816899 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -12.671 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -21.110 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: 304 Temperature: 1.100000 Total energy: -152.539532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.539532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.539532 (E_RNA) where: Base-Base interactions energy: -96.177 where: short stacking energy: -40.973 Base-Backbone interact. energy: -0.191 local terms energy: -56.171620 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -5.776 tors. eta vs tors. theta energy: -10.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -98.936555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.936555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.936555 (E_RNA) where: Base-Base interactions energy: -39.567 where: short stacking energy: -38.935 Base-Backbone interact. energy: -0.029 local terms energy: -59.340068 where: bonds (distance) C4'-P energy: -12.886 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -6.676 tors. eta vs tors. theta energy: -9.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -91.802755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.802755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.802755 (E_RNA) where: Base-Base interactions energy: -43.316 where: short stacking energy: -31.883 Base-Backbone interact. energy: 0.291 local terms energy: -48.777794 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: 1.299 tors. eta vs tors. theta energy: -7.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -101.002138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.002138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.002138 (E_RNA) where: Base-Base interactions energy: -45.465 where: short stacking energy: -40.675 Base-Backbone interact. energy: -0.671 local terms energy: -54.866061 where: bonds (distance) C4'-P energy: -10.308 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -8.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -87.503672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.503672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.503672 (E_RNA) where: Base-Base interactions energy: -33.430 where: short stacking energy: -29.464 Base-Backbone interact. energy: -0.005 local terms energy: -54.069001 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -11.166 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -7.527 tors. eta vs tors. theta energy: -5.455 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: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -86.280654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.280654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.280654 (E_RNA) where: Base-Base interactions energy: -43.209 where: short stacking energy: -25.496 Base-Backbone interact. energy: -0.159 local terms energy: -42.912724 where: bonds (distance) C4'-P energy: -9.597 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -8.175 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -4.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -224.999385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.999385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.999385 (E_RNA) where: Base-Base interactions energy: -140.686 where: short stacking energy: -74.562 Base-Backbone interact. energy: -0.045 local terms energy: -84.267833 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -20.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -209.473130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.473130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.473130 (E_RNA) where: Base-Base interactions energy: -136.274 where: short stacking energy: -65.331 Base-Backbone interact. energy: 0.268 local terms energy: -73.467514 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -16.785 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: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -195.708176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.708176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.708176 (E_RNA) where: Base-Base interactions energy: -119.624 where: short stacking energy: -68.360 Base-Backbone interact. energy: -0.332 local terms energy: -75.751973 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -20.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -188.679711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.679711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.679711 (E_RNA) where: Base-Base interactions energy: -117.492 where: short stacking energy: -48.664 Base-Backbone interact. energy: -0.003 local terms energy: -71.185011 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -13.954 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: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -156.040770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.040770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.040770 (E_RNA) where: Base-Base interactions energy: -99.182 where: short stacking energy: -57.469 Base-Backbone interact. energy: -0.137 local terms energy: -56.721602 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -11.532 flat angles P-C4'-P energy: -8.327 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: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -102.456359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.456359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.456359 (E_RNA) where: Base-Base interactions energy: -42.643 where: short stacking energy: -42.643 Base-Backbone interact. energy: -0.002 local terms energy: -59.810655 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -6.875 tors. eta vs tors. theta energy: -10.188 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: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -97.462152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.462152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.462152 (E_RNA) where: Base-Base interactions energy: -50.911 where: short stacking energy: -38.160 Base-Backbone interact. energy: -0.193 local terms energy: -46.358884 where: bonds (distance) C4'-P energy: -8.883 bonds (distance) P-C4' energy: -13.639 flat angles C4'-P-C4' energy: -10.492 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -4.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -79.306341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.306341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.306341 (E_RNA) where: Base-Base interactions energy: -35.087 where: short stacking energy: -35.072 Base-Backbone interact. energy: 0.064 local terms energy: -44.283634 where: bonds (distance) C4'-P energy: -9.936 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -8.673 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -1.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -82.281889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.281889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.281889 (E_RNA) where: Base-Base interactions energy: -29.579 where: short stacking energy: -26.941 Base-Backbone interact. energy: 0.096 local terms energy: -52.798719 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -10.575 flat angles P-C4'-P energy: -7.080 tors. eta vs tors. theta energy: -2.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -81.125270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.125270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.125270 (E_RNA) where: Base-Base interactions energy: -40.150 where: short stacking energy: -40.150 Base-Backbone interact. energy: -0.102 local terms energy: -40.873309 where: bonds (distance) C4'-P energy: -5.703 bonds (distance) P-C4' energy: -12.273 flat angles C4'-P-C4' energy: -11.631 flat angles P-C4'-P energy: -4.935 tors. eta vs tors. theta energy: -6.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -211.130445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.130445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.130445 (E_RNA) where: Base-Base interactions energy: -139.804 where: short stacking energy: -65.938 Base-Backbone interact. energy: -0.305 local terms energy: -71.021320 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -14.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -217.726782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.726782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.726782 (E_RNA) where: Base-Base interactions energy: -142.718 where: short stacking energy: -72.271 Base-Backbone interact. energy: -0.452 local terms energy: -74.556784 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -12.697 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -20.684 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: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -199.049307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.049307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.049307 (E_RNA) where: Base-Base interactions energy: -122.794 where: short stacking energy: -63.134 Base-Backbone interact. energy: -0.039 local terms energy: -76.215978 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -16.249 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: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -187.181530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.181530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.181530 (E_RNA) where: Base-Base interactions energy: -120.703 where: short stacking energy: -64.294 Base-Backbone interact. energy: -0.218 local terms energy: -66.260158 where: bonds (distance) C4'-P energy: -11.725 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -18.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -100.709790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.709790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.709790 (E_RNA) where: Base-Base interactions energy: -41.781 where: short stacking energy: -37.869 Base-Backbone interact. energy: -0.222 local terms energy: -58.707219 where: bonds (distance) C4'-P energy: -12.097 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -8.466 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: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -159.152563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.152563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.152563 (E_RNA) where: Base-Base interactions energy: -92.491 where: short stacking energy: -49.457 Base-Backbone interact. energy: -0.021 local terms energy: -66.640341 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -14.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -89.646518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.646518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.646518 (E_RNA) where: Base-Base interactions energy: -39.724 where: short stacking energy: -15.325 Base-Backbone interact. energy: -0.344 local terms energy: -49.577838 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -2.051 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: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -95.192866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.192866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.192866 (E_RNA) where: Base-Base interactions energy: -47.554 where: short stacking energy: -24.861 Base-Backbone interact. energy: -0.190 local terms energy: -47.449284 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -0.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -83.933816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.933816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.933816 (E_RNA) where: Base-Base interactions energy: -24.551 where: short stacking energy: -21.312 Base-Backbone interact. energy: -0.688 local terms energy: -58.694270 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -3.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -80.347165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.347165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.347165 (E_RNA) where: Base-Base interactions energy: -39.193 where: short stacking energy: -26.391 Base-Backbone interact. energy: -0.141 local terms energy: -41.012838 where: bonds (distance) C4'-P energy: -10.285 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -9.354 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: 1.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -212.932150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.932150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.932150 (E_RNA) where: Base-Base interactions energy: -138.705 where: short stacking energy: -70.599 Base-Backbone interact. energy: -0.198 local terms energy: -74.028421 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -15.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -220.069373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.069373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.069373 (E_RNA) where: Base-Base interactions energy: -142.738 where: short stacking energy: -70.160 Base-Backbone interact. energy: -0.082 local terms energy: -77.249291 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -22.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -198.192224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.192224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.192224 (E_RNA) where: Base-Base interactions energy: -126.011 where: short stacking energy: -68.350 Base-Backbone interact. energy: -0.278 local terms energy: -71.902463 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -18.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -169.770966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.770966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.770966 (E_RNA) where: Base-Base interactions energy: -98.987 where: short stacking energy: -56.198 Base-Backbone interact. energy: 0.282 local terms energy: -71.066696 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -17.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -105.570536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.570536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.570536 (E_RNA) where: Base-Base interactions energy: -46.419 where: short stacking energy: -43.054 Base-Backbone interact. energy: -1.202 local terms energy: -57.949481 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -5.019 tors. eta vs tors. theta energy: -7.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -163.808045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.808045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.808045 (E_RNA) where: Base-Base interactions energy: -103.272 where: short stacking energy: -55.359 Base-Backbone interact. energy: -0.063 local terms energy: -60.472735 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -6.290 tors. eta vs tors. theta energy: -11.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -96.743562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.743562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.743562 (E_RNA) where: Base-Base interactions energy: -48.517 where: short stacking energy: -48.517 Base-Backbone interact. energy: -0.217 local terms energy: -48.009229 where: bonds (distance) C4'-P energy: -8.242 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -3.426 tors. eta vs tors. theta energy: -8.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -95.211327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.211327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.211327 (E_RNA) where: Base-Base interactions energy: -39.679 where: short stacking energy: -34.562 Base-Backbone interact. energy: -1.185 local terms energy: -54.347200 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -6.937 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -1.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -75.814502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.814502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.814502 (E_RNA) where: Base-Base interactions energy: -27.870 where: short stacking energy: -27.870 Base-Backbone interact. energy: -0.145 local terms energy: -47.799195 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -10.905 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: 0.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -72.997363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.997363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.997363 (E_RNA) where: Base-Base interactions energy: -32.067 where: short stacking energy: -32.020 Base-Backbone interact. energy: -0.219 local terms energy: -40.711083 where: bonds (distance) C4'-P energy: -7.763 bonds (distance) P-C4' energy: -10.728 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -1.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -223.478474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.478474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.478474 (E_RNA) where: Base-Base interactions energy: -142.626 where: short stacking energy: -71.780 Base-Backbone interact. energy: -0.649 local terms energy: -80.203099 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -22.747 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: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -208.080634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.080634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.080634 (E_RNA) where: Base-Base interactions energy: -135.164 where: short stacking energy: -64.476 Base-Backbone interact. energy: -1.106 local terms energy: -71.810211 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -11.473 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: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -199.752145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.752145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.752145 (E_RNA) where: Base-Base interactions energy: -118.721 where: short stacking energy: -69.730 Base-Backbone interact. energy: -0.000 local terms energy: -81.030620 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -20.614 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: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -164.394985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.394985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.394985 (E_RNA) where: Base-Base interactions energy: -94.869 where: short stacking energy: -49.217 Base-Backbone interact. energy: 0.515 local terms energy: -70.041185 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -12.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -180.376552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.376552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.376552 (E_RNA) where: Base-Base interactions energy: -108.746 where: short stacking energy: -56.687 Base-Backbone interact. energy: -0.503 local terms energy: -71.127043 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -16.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -98.935066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.935066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.935066 (E_RNA) where: Base-Base interactions energy: -50.425 where: short stacking energy: -30.013 Base-Backbone interact. energy: 1.780 local terms energy: -50.290455 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -12.136 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: 1.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -98.502222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.502222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.502222 (E_RNA) where: Base-Base interactions energy: -37.312 where: short stacking energy: -33.331 Base-Backbone interact. energy: -0.384 local terms energy: -60.806484 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -13.604 flat angles C4'-P-C4' energy: -9.302 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -8.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -91.460816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.460816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.460816 (E_RNA) where: Base-Base interactions energy: -44.945 where: short stacking energy: -28.909 Base-Backbone interact. energy: 0.410 local terms energy: -46.925759 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -8.239 flat angles P-C4'-P energy: -4.253 tors. eta vs tors. theta energy: -3.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -79.458201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.458201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.458201 (E_RNA) where: Base-Base interactions energy: -29.514 where: short stacking energy: -25.213 Base-Backbone interact. energy: 2.448 local terms energy: -52.392538 where: bonds (distance) C4'-P energy: -12.497 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -2.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -89.717527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.717527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.717527 (E_RNA) where: Base-Base interactions energy: -37.127 where: short stacking energy: -36.177 Base-Backbone interact. energy: -0.580 local terms energy: -52.009820 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -10.238 flat angles P-C4'-P energy: -11.365 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: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -222.863625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.863625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.863625 (E_RNA) where: Base-Base interactions energy: -143.467 where: short stacking energy: -74.597 Base-Backbone interact. energy: -0.035 local terms energy: -79.362439 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -21.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -206.510432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.510432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.510432 (E_RNA) where: Base-Base interactions energy: -133.952 where: short stacking energy: -56.954 Base-Backbone interact. energy: -0.105 local terms energy: -72.453597 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -13.052 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -16.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -201.344117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.344117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.344117 (E_RNA) where: Base-Base interactions energy: -131.319 where: short stacking energy: -50.627 Base-Backbone interact. energy: -0.380 local terms energy: -69.645658 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -11.896 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -14.483 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: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -160.495153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.495153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.495153 (E_RNA) where: Base-Base interactions energy: -94.310 where: short stacking energy: -58.639 Base-Backbone interact. energy: -0.011 local terms energy: -66.174656 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -12.097 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -13.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -150.954369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.954369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.954369 (E_RNA) where: Base-Base interactions energy: -97.115 where: short stacking energy: -57.012 Base-Backbone interact. energy: -0.312 local terms energy: -53.527880 where: bonds (distance) C4'-P energy: -9.287 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -7.027 tors. eta vs tors. theta energy: -7.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -98.398039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.398039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.398039 (E_RNA) where: Base-Base interactions energy: -43.270 where: short stacking energy: -39.394 Base-Backbone interact. energy: -0.041 local terms energy: -55.087167 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -11.302 flat angles C4'-P-C4' energy: -11.232 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -6.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -108.574167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.574167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.574167 (E_RNA) where: Base-Base interactions energy: -50.719 where: short stacking energy: -42.251 Base-Backbone interact. energy: -0.132 local terms energy: -57.722883 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -4.968 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: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -88.129307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.129307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.129307 (E_RNA) where: Base-Base interactions energy: -39.876 where: short stacking energy: -20.846 Base-Backbone interact. energy: -0.643 local terms energy: -47.610113 where: bonds (distance) C4'-P energy: -11.459 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -6.847 tors. eta vs tors. theta energy: -0.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -84.733530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.733530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.733530 (E_RNA) where: Base-Base interactions energy: -35.681 where: short stacking energy: -26.812 Base-Backbone interact. energy: -0.155 local terms energy: -48.898306 where: bonds (distance) C4'-P energy: -8.811 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -12.570 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -4.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -71.276033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.276033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.276033 (E_RNA) where: Base-Base interactions energy: -34.959 where: short stacking energy: -22.474 Base-Backbone interact. energy: -0.595 local terms energy: -35.721723 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -12.459 flat angles C4'-P-C4' energy: -6.372 flat angles P-C4'-P energy: -6.071 tors. eta vs tors. theta energy: 1.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -223.651708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.651708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.651708 (E_RNA) where: Base-Base interactions energy: -138.912 where: short stacking energy: -75.273 Base-Backbone interact. energy: -0.011 local terms energy: -84.728801 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -21.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -203.007961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.007961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.007961 (E_RNA) where: Base-Base interactions energy: -130.919 where: short stacking energy: -60.512 Base-Backbone interact. energy: -0.156 local terms energy: -71.933235 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -14.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -188.322191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.322191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.322191 (E_RNA) where: Base-Base interactions energy: -116.978 where: short stacking energy: -57.937 Base-Backbone interact. energy: -0.469 local terms energy: -70.874763 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -7.673 tors. eta vs tors. theta energy: -15.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -178.531604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.531604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.531604 (E_RNA) where: Base-Base interactions energy: -112.990 where: short stacking energy: -64.060 Base-Backbone interact. energy: -0.069 local terms energy: -65.472324 where: bonds (distance) C4'-P energy: -12.038 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -6.145 tors. eta vs tors. theta energy: -18.130 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: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -156.730731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.730731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.730731 (E_RNA) where: Base-Base interactions energy: -95.691 where: short stacking energy: -49.044 Base-Backbone interact. energy: -0.296 local terms energy: -60.742752 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -9.003 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -11.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -96.129737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.129737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.129737 (E_RNA) where: Base-Base interactions energy: -48.477 where: short stacking energy: -33.096 Base-Backbone interact. energy: 1.238 local terms energy: -48.890459 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -12.638 flat angles C4'-P-C4' energy: -11.772 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -1.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -86.557860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.557860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.557860 (E_RNA) where: Base-Base interactions energy: -45.015 where: short stacking energy: -45.015 Base-Backbone interact. energy: -0.174 local terms energy: -41.369092 where: bonds (distance) C4'-P energy: -11.084 bonds (distance) P-C4' energy: -11.728 flat angles C4'-P-C4' energy: -3.493 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: -8.352 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: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -89.043768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.043768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.043768 (E_RNA) where: Base-Base interactions energy: -33.386 where: short stacking energy: -33.284 Base-Backbone interact. energy: -0.124 local terms energy: -55.534171 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -12.255 flat angles C4'-P-C4' energy: -12.738 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -9.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -81.311977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.311977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.311977 (E_RNA) where: Base-Base interactions energy: -33.389 where: short stacking energy: -26.312 Base-Backbone interact. energy: -0.149 local terms energy: -47.774316 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -12.126 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -0.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -81.436692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.436692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.436692 (E_RNA) where: Base-Base interactions energy: -34.070 where: short stacking energy: -28.694 Base-Backbone interact. energy: -0.395 local terms energy: -46.972302 where: bonds (distance) C4'-P energy: -12.182 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -8.164 flat angles P-C4'-P energy: -7.563 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: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -219.865133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.865133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.865133 (E_RNA) where: Base-Base interactions energy: -141.076 where: short stacking energy: -76.620 Base-Backbone interact. energy: -0.031 local terms energy: -78.758510 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -19.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -204.179910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.179910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.179910 (E_RNA) where: Base-Base interactions energy: -136.288 where: short stacking energy: -59.487 Base-Backbone interact. energy: -0.479 local terms energy: -67.412713 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -12.279 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -5.586 tors. eta vs tors. theta energy: -16.385 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: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -182.123238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.123238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.123238 (E_RNA) where: Base-Base interactions energy: -120.326 where: short stacking energy: -50.747 Base-Backbone interact. energy: 0.235 local terms energy: -62.032701 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -9.882 flat angles P-C4'-P energy: -6.274 tors. eta vs tors. theta energy: -10.465 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: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -182.470855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.470855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.470855 (E_RNA) where: Base-Base interactions energy: -107.988 where: short stacking energy: -63.471 Base-Backbone interact. energy: -0.001 local terms energy: -74.481146 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -17.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -159.079710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.079710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.079710 (E_RNA) where: Base-Base interactions energy: -96.112 where: short stacking energy: -55.361 Base-Backbone interact. energy: -0.147 local terms energy: -62.821247 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -11.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -104.025474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.025474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.025474 (E_RNA) where: Base-Base interactions energy: -42.979 where: short stacking energy: -39.637 Base-Backbone interact. energy: -1.560 local terms energy: -59.486902 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -6.700 tors. eta vs tors. theta energy: -5.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -100.582554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.582554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.582554 (E_RNA) where: Base-Base interactions energy: -59.964 where: short stacking energy: -30.573 Base-Backbone interact. energy: -0.170 local terms energy: -40.449239 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -6.134 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: 1.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -87.107088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.107088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.107088 (E_RNA) where: Base-Base interactions energy: -34.891 where: short stacking energy: -33.007 Base-Backbone interact. energy: -0.114 local terms energy: -52.101851 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -12.897 flat angles C4'-P-C4' energy: -11.243 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -5.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -75.538557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.538557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.538557 (E_RNA) where: Base-Base interactions energy: -31.777 where: short stacking energy: -28.212 Base-Backbone interact. energy: -0.632 local terms energy: -43.129692 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -11.124 flat angles P-C4'-P energy: -1.471 tors. eta vs tors. theta energy: -1.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -83.894893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.894893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.894893 (E_RNA) where: Base-Base interactions energy: -38.607 where: short stacking energy: -31.140 Base-Backbone interact. energy: -0.219 local terms energy: -45.068916 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -12.515 flat angles C4'-P-C4' energy: -11.414 flat angles P-C4'-P energy: -3.542 tors. eta vs tors. theta energy: -2.995 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: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -221.287927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.287927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.287927 (E_RNA) where: Base-Base interactions energy: -140.238 where: short stacking energy: -74.280 Base-Backbone interact. energy: -1.636 local terms energy: -79.413989 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -20.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -198.622000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.622000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.622000 (E_RNA) where: Base-Base interactions energy: -127.026 where: short stacking energy: -58.333 Base-Backbone interact. energy: -0.726 local terms energy: -70.870038 where: bonds (distance) C4'-P energy: -11.106 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -16.440 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: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -165.346610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.346610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.346610 (E_RNA) where: Base-Base interactions energy: -100.965 where: short stacking energy: -45.034 Base-Backbone interact. energy: 0.417 local terms energy: -64.799100 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -7.112 tors. eta vs tors. theta energy: -12.396 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: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -181.228404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.228404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.228404 (E_RNA) where: Base-Base interactions energy: -117.912 where: short stacking energy: -58.612 Base-Backbone interact. energy: 1.123 local terms energy: -64.438693 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -13.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -159.599730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.599730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.599730 (E_RNA) where: Base-Base interactions energy: -91.677 where: short stacking energy: -49.535 Base-Backbone interact. energy: 1.203 local terms energy: -69.125705 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -13.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -97.002853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.002853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.002853 (E_RNA) where: Base-Base interactions energy: -42.544 where: short stacking energy: -42.544 Base-Backbone interact. energy: -0.253 local terms energy: -54.206411 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -12.864 flat angles C4'-P-C4' energy: -11.701 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -6.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -88.129324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.129324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.129324 (E_RNA) where: Base-Base interactions energy: -43.112 where: short stacking energy: -32.851 Base-Backbone interact. energy: -1.505 local terms energy: -43.511848 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -9.375 flat angles P-C4'-P energy: -2.977 tors. eta vs tors. theta energy: -0.849 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: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -86.418429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.418429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.418429 (E_RNA) where: Base-Base interactions energy: -44.419 where: short stacking energy: -25.265 Base-Backbone interact. energy: -0.041 local terms energy: -41.957929 where: bonds (distance) C4'-P energy: -10.670 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -7.446 flat angles P-C4'-P energy: -6.165 tors. eta vs tors. theta energy: -2.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -80.652478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.652478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.652478 (E_RNA) where: Base-Base interactions energy: -30.506 where: short stacking energy: -27.847 Base-Backbone interact. energy: 0.807 local terms energy: -50.953197 where: bonds (distance) C4'-P energy: -11.061 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: 0.995 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: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -74.654658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.654658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.654658 (E_RNA) where: Base-Base interactions energy: -25.636 where: short stacking energy: -21.698 Base-Backbone interact. energy: -0.320 local terms energy: -48.699191 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -12.320 flat angles P-C4'-P energy: -7.707 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: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -224.383270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.383270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.383270 (E_RNA) where: Base-Base interactions energy: -141.244 where: short stacking energy: -72.886 Base-Backbone interact. energy: -2.601 local terms energy: -80.538181 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -22.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -209.019648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.019648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.019648 (E_RNA) where: Base-Base interactions energy: -140.729 where: short stacking energy: -48.199 Base-Backbone interact. energy: -0.332 local terms energy: -67.959474 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -9.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -155.508798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.508798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.508798 (E_RNA) where: Base-Base interactions energy: -98.556 where: short stacking energy: -50.018 Base-Backbone interact. energy: -0.018 local terms energy: -56.934507 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -6.354 tors. eta vs tors. theta energy: -8.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -178.753457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.753457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.753457 (E_RNA) where: Base-Base interactions energy: -106.343 where: short stacking energy: -54.223 Base-Backbone interact. energy: -0.070 local terms energy: -72.340993 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -15.123 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: 313 Temperature: 1.100000 Total energy: -173.671106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.671106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.671106 (E_RNA) where: Base-Base interactions energy: -102.845 where: short stacking energy: -67.233 Base-Backbone interact. energy: -0.029 local terms energy: -70.797792 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -13.900 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -18.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -93.792209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.792209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.792209 (E_RNA) where: Base-Base interactions energy: -38.000 where: short stacking energy: -36.240 Base-Backbone interact. energy: 0.073 local terms energy: -55.865496 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -11.524 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -3.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -90.389671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.389671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.389671 (E_RNA) where: Base-Base interactions energy: -35.567 where: short stacking energy: -27.606 Base-Backbone interact. energy: -0.030 local terms energy: -54.792205 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -4.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -93.597093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.597093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.597093 (E_RNA) where: Base-Base interactions energy: -34.351 where: short stacking energy: -34.351 Base-Backbone interact. energy: -0.007 local terms energy: -59.238880 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -6.793 tors. eta vs tors. theta energy: -8.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -80.781790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.781790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.781790 (E_RNA) where: Base-Base interactions energy: -33.106 where: short stacking energy: -31.420 Base-Backbone interact. energy: -0.011 local terms energy: -47.664905 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -10.864 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -5.533 tors. eta vs tors. theta energy: -2.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -90.603201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.603201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.603201 (E_RNA) where: Base-Base interactions energy: -51.144 where: short stacking energy: -51.144 Base-Backbone interact. energy: -0.003 local terms energy: -39.455635 where: bonds (distance) C4'-P energy: -11.452 bonds (distance) P-C4' energy: -8.021 flat angles C4'-P-C4' energy: -6.462 flat angles P-C4'-P energy: -5.030 tors. eta vs tors. theta energy: -8.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -215.621153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.621153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.621153 (E_RNA) where: Base-Base interactions energy: -145.962 where: short stacking energy: -55.581 Base-Backbone interact. energy: -0.545 local terms energy: -69.113795 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -12.996 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -14.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -213.218728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.218728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.218728 (E_RNA) where: Base-Base interactions energy: -140.263 where: short stacking energy: -74.073 Base-Backbone interact. energy: 0.560 local terms energy: -73.515609 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -12.293 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -17.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -180.664836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.664836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.664836 (E_RNA) where: Base-Base interactions energy: -122.312 where: short stacking energy: -60.901 Base-Backbone interact. energy: -0.012 local terms energy: -58.341164 where: bonds (distance) C4'-P energy: -10.877 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -7.721 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -12.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -170.850488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.850488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.850488 (E_RNA) where: Base-Base interactions energy: -111.708 where: short stacking energy: -57.410 Base-Backbone interact. energy: -0.078 local terms energy: -59.064451 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -11.696 flat angles C4'-P-C4' energy: -12.392 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -10.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -196.061039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.061039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.061039 (E_RNA) where: Base-Base interactions energy: -122.602 where: short stacking energy: -71.375 Base-Backbone interact. energy: -0.006 local terms energy: -73.452881 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -18.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -89.203644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.203644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.203644 (E_RNA) where: Base-Base interactions energy: -40.314 where: short stacking energy: -40.314 Base-Backbone interact. energy: -0.121 local terms energy: -48.768498 where: bonds (distance) C4'-P energy: -10.924 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -12.972 flat angles P-C4'-P energy: -3.570 tors. eta vs tors. theta energy: -6.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -114.836920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.836920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.836920 (E_RNA) where: Base-Base interactions energy: -52.381 where: short stacking energy: -38.895 Base-Backbone interact. energy: -0.142 local terms energy: -62.313847 where: bonds (distance) C4'-P energy: -11.889 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -8.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -78.598367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.598367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.598367 (E_RNA) where: Base-Base interactions energy: -28.018 where: short stacking energy: -28.018 Base-Backbone interact. energy: 0.158 local terms energy: -50.738887 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -13.108 flat angles C4'-P-C4' energy: -8.304 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -4.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -73.216832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.216832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.216832 (E_RNA) where: Base-Base interactions energy: -30.896 where: short stacking energy: -30.896 Base-Backbone interact. energy: -0.153 local terms energy: -42.168012 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: 5.747 tors. eta vs tors. theta energy: -5.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -92.106839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.106839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.106839 (E_RNA) where: Base-Base interactions energy: -37.545 where: short stacking energy: -37.545 Base-Backbone interact. energy: -0.075 local terms energy: -54.486507 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -11.129 flat angles C4'-P-C4' energy: -13.262 flat angles P-C4'-P energy: -8.528 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: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -217.758429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.758429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.758429 (E_RNA) where: Base-Base interactions energy: -140.338 where: short stacking energy: -54.178 Base-Backbone interact. energy: -0.262 local terms energy: -77.158598 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -16.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -208.574256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.574256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.574256 (E_RNA) where: Base-Base interactions energy: -135.792 where: short stacking energy: -72.098 Base-Backbone interact. energy: -0.001 local terms energy: -72.781203 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -18.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -190.108580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.108580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.108580 (E_RNA) where: Base-Base interactions energy: -124.383 where: short stacking energy: -65.552 Base-Backbone interact. energy: -0.008 local terms energy: -65.716631 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -14.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -168.696400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.696400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.696400 (E_RNA) where: Base-Base interactions energy: -103.565 where: short stacking energy: -50.576 Base-Backbone interact. energy: 0.094 local terms energy: -65.224730 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -15.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -172.922183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.922183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.922183 (E_RNA) where: Base-Base interactions energy: -106.087 where: short stacking energy: -58.574 Base-Backbone interact. energy: -0.047 local terms energy: -66.787458 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -13.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -86.913835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.913835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.913835 (E_RNA) where: Base-Base interactions energy: -38.641 where: short stacking energy: -34.405 Base-Backbone interact. energy: -0.065 local terms energy: -48.207687 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -10.353 flat angles P-C4'-P energy: -6.340 tors. eta vs tors. theta energy: -5.375 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: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -92.213954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.213954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.213954 (E_RNA) where: Base-Base interactions energy: -39.289 where: short stacking energy: -37.213 Base-Backbone interact. energy: 2.401 local terms energy: -55.326251 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -13.981 flat angles C4'-P-C4' energy: -11.063 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -6.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -97.960882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.960882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.960882 (E_RNA) where: Base-Base interactions energy: -47.072 where: short stacking energy: -30.654 Base-Backbone interact. energy: -0.120 local terms energy: -50.769625 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -11.040 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -3.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -92.231087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.231087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.231087 (E_RNA) where: Base-Base interactions energy: -44.764 where: short stacking energy: -44.709 Base-Backbone interact. energy: -0.211 local terms energy: -47.255514 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -10.904 flat angles C4'-P-C4' energy: -11.145 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -2.859 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: 315 Temperature: 1.350000 Total energy: -75.771821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.771821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.771821 (E_RNA) where: Base-Base interactions energy: -26.850 where: short stacking energy: -27.363 Base-Backbone interact. energy: -1.148 local terms energy: -47.773904 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -8.538 flat angles P-C4'-P energy: -7.812 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: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -227.196581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.196581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.196581 (E_RNA) where: Base-Base interactions energy: -151.458 where: short stacking energy: -71.697 Base-Backbone interact. energy: -0.000 local terms energy: -75.738209 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -17.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -212.675976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.675976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.675976 (E_RNA) where: Base-Base interactions energy: -140.991 where: short stacking energy: -61.410 Base-Backbone interact. energy: -0.376 local terms energy: -71.309358 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -13.213 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -15.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -187.587104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.587104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.587104 (E_RNA) where: Base-Base interactions energy: -125.709 where: short stacking energy: -59.318 Base-Backbone interact. energy: -0.885 local terms energy: -60.992882 where: bonds (distance) C4'-P energy: -9.652 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -12.196 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -12.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -176.638868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.638868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.638868 (E_RNA) where: Base-Base interactions energy: -101.256 where: short stacking energy: -58.894 Base-Backbone interact. energy: -0.968 local terms energy: -74.415282 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -16.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -168.399178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.399178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.399178 (E_RNA) where: Base-Base interactions energy: -107.624 where: short stacking energy: -55.715 Base-Backbone interact. energy: -0.012 local terms energy: -60.762753 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -11.256 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -13.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -101.531956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.531956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.531956 (E_RNA) where: Base-Base interactions energy: -46.369 where: short stacking energy: -35.727 Base-Backbone interact. energy: -0.069 local terms energy: -55.093912 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -13.426 flat angles C4'-P-C4' energy: -12.232 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -4.500 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: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -94.977200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.977200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.977200 (E_RNA) where: Base-Base interactions energy: -40.759 where: short stacking energy: -40.759 Base-Backbone interact. energy: 0.555 local terms energy: -54.772685 where: bonds (distance) C4'-P energy: -8.548 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -6.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -105.549307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.549307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.549307 (E_RNA) where: Base-Base interactions energy: -54.770 where: short stacking energy: -19.049 Base-Backbone interact. energy: -0.429 local terms energy: -50.350159 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -11.916 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -6.542 tors. eta vs tors. theta energy: -0.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -86.749237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.749237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.749237 (E_RNA) where: Base-Base interactions energy: -33.207 where: short stacking energy: -33.009 Base-Backbone interact. energy: -0.118 local terms energy: -53.424599 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -13.801 flat angles C4'-P-C4' energy: -12.777 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -5.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -75.062495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.062495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.062495 (E_RNA) where: Base-Base interactions energy: -32.893 where: short stacking energy: -30.785 Base-Backbone interact. energy: -0.045 local terms energy: -42.123987 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -10.433 flat angles C4'-P-C4' energy: -11.889 flat angles P-C4'-P energy: -4.471 tors. eta vs tors. theta energy: -3.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -211.645888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.645888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.645888 (E_RNA) where: Base-Base interactions energy: -140.469 where: short stacking energy: -59.268 Base-Backbone interact. energy: -0.014 local terms energy: -71.163251 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -17.991 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: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -189.262035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.262035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.262035 (E_RNA) where: Base-Base interactions energy: -118.273 where: short stacking energy: -53.330 Base-Backbone interact. energy: -0.192 local terms energy: -70.796504 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -11.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -200.349835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.349835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.349835 (E_RNA) where: Base-Base interactions energy: -137.661 where: short stacking energy: -58.984 Base-Backbone interact. energy: -0.040 local terms energy: -62.649545 where: bonds (distance) C4'-P energy: -9.626 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -12.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -167.037485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.037485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.037485 (E_RNA) where: Base-Base interactions energy: -100.485 where: short stacking energy: -56.257 Base-Backbone interact. energy: -0.054 local terms energy: -66.498399 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -5.953 tors. eta vs tors. theta energy: -14.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -174.536108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.536108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.536108 (E_RNA) where: Base-Base interactions energy: -108.766 where: short stacking energy: -53.348 Base-Backbone interact. energy: 0.190 local terms energy: -65.960348 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -13.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -104.367778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.367778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.367778 (E_RNA) where: Base-Base interactions energy: -50.845 where: short stacking energy: -40.089 Base-Backbone interact. energy: -0.187 local terms energy: -53.335817 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -13.155 flat angles P-C4'-P energy: -1.180 tors. eta vs tors. theta energy: -8.572 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: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -129.915283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.915283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.915283 (E_RNA) where: Base-Base interactions energy: -74.348 where: short stacking energy: -34.139 Base-Backbone interact. energy: -0.319 local terms energy: -55.247995 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -12.036 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -5.216 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: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -84.256704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.256704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.256704 (E_RNA) where: Base-Base interactions energy: -36.638 where: short stacking energy: -31.207 Base-Backbone interact. energy: -0.538 local terms energy: -47.080617 where: bonds (distance) C4'-P energy: -11.163 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -11.802 flat angles P-C4'-P energy: -5.173 tors. eta vs tors. theta energy: -3.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -96.188241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.188241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.188241 (E_RNA) where: Base-Base interactions energy: -51.009 where: short stacking energy: -32.396 Base-Backbone interact. energy: -0.166 local terms energy: -45.013394 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -10.891 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -0.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -82.265016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.265016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.265016 (E_RNA) where: Base-Base interactions energy: -29.702 where: short stacking energy: -29.902 Base-Backbone interact. energy: -0.025 local terms energy: -52.538067 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -12.769 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: -4.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -213.351510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.351510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.351510 (E_RNA) where: Base-Base interactions energy: -133.822 where: short stacking energy: -70.042 Base-Backbone interact. energy: -0.123 local terms energy: -79.406980 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -17.349 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: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -197.610558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.610558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.610558 (E_RNA) where: Base-Base interactions energy: -128.230 where: short stacking energy: -56.088 Base-Backbone interact. energy: -0.067 local terms energy: -69.313637 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -13.346 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -6.486 tors. eta vs tors. theta energy: -16.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -151.354124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.354124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.354124 (E_RNA) where: Base-Base interactions energy: -80.562 where: short stacking energy: -46.219 Base-Backbone interact. energy: -0.097 local terms energy: -70.695391 where: bonds (distance) C4'-P energy: -10.487 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -14.297 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: 318 Temperature: 1.050000 Total energy: -197.113935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.113935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.113935 (E_RNA) where: Base-Base interactions energy: -130.847 where: short stacking energy: -63.601 Base-Backbone interact. energy: -0.791 local terms energy: -65.476841 where: bonds (distance) C4'-P energy: -10.560 bonds (distance) P-C4' energy: -12.442 flat angles C4'-P-C4' energy: -12.071 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -19.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -180.806771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.806771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.806771 (E_RNA) where: Base-Base interactions energy: -112.635 where: short stacking energy: -71.943 Base-Backbone interact. energy: -0.054 local terms energy: -68.117177 where: bonds (distance) C4'-P energy: -11.462 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -12.185 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -17.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -89.446509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.446509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.446509 (E_RNA) where: Base-Base interactions energy: -31.688 where: short stacking energy: -27.100 Base-Backbone interact. energy: 0.003 local terms energy: -57.761367 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -13.515 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -6.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -87.403360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.403360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.403360 (E_RNA) where: Base-Base interactions energy: -35.301 where: short stacking energy: -31.221 Base-Backbone interact. energy: -0.142 local terms energy: -51.960629 where: bonds (distance) C4'-P energy: -12.121 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -4.587 tors. eta vs tors. theta energy: -3.568 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: 318 Temperature: 1.250000 Total energy: -125.802952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.802952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.802952 (E_RNA) where: Base-Base interactions energy: -71.065 where: short stacking energy: -30.346 Base-Backbone interact. energy: -1.584 local terms energy: -53.153805 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -12.194 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: 0.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -101.651754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.651754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.651754 (E_RNA) where: Base-Base interactions energy: -47.715 where: short stacking energy: -18.938 Base-Backbone interact. energy: -0.301 local terms energy: -53.636074 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -10.850 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -4.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -80.078736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.078736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.078736 (E_RNA) where: Base-Base interactions energy: -33.375 where: short stacking energy: -28.476 Base-Backbone interact. energy: -0.192 local terms energy: -46.511278 where: bonds (distance) C4'-P energy: -9.649 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -11.598 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -2.137 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: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -221.563987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.563987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.563987 (E_RNA) where: Base-Base interactions energy: -140.881 where: short stacking energy: -70.420 Base-Backbone interact. energy: -0.035 local terms energy: -80.648015 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -22.966 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: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -163.779357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.779357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.779357 (E_RNA) where: Base-Base interactions energy: -95.730 where: short stacking energy: -52.580 Base-Backbone interact. energy: -0.824 local terms energy: -67.224668 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -13.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -176.662687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.662687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.662687 (E_RNA) where: Base-Base interactions energy: -106.516 where: short stacking energy: -59.530 Base-Backbone interact. energy: -0.447 local terms energy: -69.699857 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -13.228 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: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -199.828270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.828270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.828270 (E_RNA) where: Base-Base interactions energy: -128.738 where: short stacking energy: -70.567 Base-Backbone interact. energy: -0.049 local terms energy: -71.041689 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -16.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -169.717448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.717448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.717448 (E_RNA) where: Base-Base interactions energy: -103.368 where: short stacking energy: -53.181 Base-Backbone interact. energy: -0.133 local terms energy: -66.216453 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -11.139 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -16.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -101.239518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.239518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.239518 (E_RNA) where: Base-Base interactions energy: -42.891 where: short stacking energy: -36.353 Base-Backbone interact. energy: -0.003 local terms energy: -58.345959 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -6.696 tors. eta vs tors. theta energy: -8.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -110.802233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.802233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.802233 (E_RNA) where: Base-Base interactions energy: -57.333 where: short stacking energy: -28.105 Base-Backbone interact. energy: 0.152 local terms energy: -53.621283 where: bonds (distance) C4'-P energy: -11.439 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -13.534 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -3.061 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: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -126.891672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.891672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.891672 (E_RNA) where: Base-Base interactions energy: -70.383 where: short stacking energy: -36.694 Base-Backbone interact. energy: -0.121 local terms energy: -56.387115 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -10.847 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -3.274 tors. eta vs tors. theta energy: -13.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -85.340792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.340792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.340792 (E_RNA) where: Base-Base interactions energy: -41.850 where: short stacking energy: -20.985 Base-Backbone interact. energy: -0.966 local terms energy: -42.523942 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -12.257 flat angles P-C4'-P energy: -4.623 tors. eta vs tors. theta energy: 5.339 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: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -95.970604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.970604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.970604 (E_RNA) where: Base-Base interactions energy: -46.115 where: short stacking energy: -25.366 Base-Backbone interact. energy: -0.039 local terms energy: -49.816289 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -7.733 tors. eta vs tors. theta energy: -1.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -214.131838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.131838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.131838 (E_RNA) where: Base-Base interactions energy: -139.351 where: short stacking energy: -72.501 Base-Backbone interact. energy: -0.868 local terms energy: -73.913051 where: bonds (distance) C4'-P energy: -12.819 bonds (distance) P-C4' energy: -12.382 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -21.305 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: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -187.394306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.394306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.394306 (E_RNA) where: Base-Base interactions energy: -117.118 where: short stacking energy: -56.014 Base-Backbone interact. energy: -0.080 local terms energy: -70.196235 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -12.424 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -12.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -198.481210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.481210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.481210 (E_RNA) where: Base-Base interactions energy: -136.137 where: short stacking energy: -60.955 Base-Backbone interact. energy: -0.263 local terms energy: -62.081709 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -13.599 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -10.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -175.663432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.663432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.663432 (E_RNA) where: Base-Base interactions energy: -109.884 where: short stacking energy: -59.050 Base-Backbone interact. energy: -0.053 local terms energy: -65.726237 where: bonds (distance) C4'-P energy: -7.415 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -17.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -178.273699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.273699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.273699 (E_RNA) where: Base-Base interactions energy: -109.726 where: short stacking energy: -61.292 Base-Backbone interact. energy: -0.015 local terms energy: -68.532073 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -16.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -114.758423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.758423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.758423 (E_RNA) where: Base-Base interactions energy: -50.668 where: short stacking energy: -48.126 Base-Backbone interact. energy: -0.616 local terms energy: -63.474284 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -13.128 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -12.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -162.636974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.636974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.636974 (E_RNA) where: Base-Base interactions energy: -99.896 where: short stacking energy: -55.006 Base-Backbone interact. energy: -0.108 local terms energy: -62.632763 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -10.655 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -13.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -97.491061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.491061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.491061 (E_RNA) where: Base-Base interactions energy: -35.874 where: short stacking energy: -34.899 Base-Backbone interact. energy: -0.046 local terms energy: -61.571090 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -7.486 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: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -89.332600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.332600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.332600 (E_RNA) where: Base-Base interactions energy: -37.279 where: short stacking energy: -31.071 Base-Backbone interact. energy: -0.040 local terms energy: -52.012906 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -1.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -86.476879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.476879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.476879 (E_RNA) where: Base-Base interactions energy: -26.548 where: short stacking energy: -20.942 Base-Backbone interact. energy: -0.669 local terms energy: -59.259833 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -12.690 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -3.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -208.308618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.308618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.308618 (E_RNA) where: Base-Base interactions energy: -129.580 where: short stacking energy: -69.695 Base-Backbone interact. energy: -0.045 local terms energy: -78.683338 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -19.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -202.951797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.951797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.951797 (E_RNA) where: Base-Base interactions energy: -135.475 where: short stacking energy: -57.302 Base-Backbone interact. energy: -0.556 local terms energy: -66.920243 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -14.547 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -12.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -177.326552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.326552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.326552 (E_RNA) where: Base-Base interactions energy: -109.928 where: short stacking energy: -59.447 Base-Backbone interact. energy: -0.437 local terms energy: -66.961313 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -10.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -168.021844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.021844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.021844 (E_RNA) where: Base-Base interactions energy: -102.509 where: short stacking energy: -50.254 Base-Backbone interact. energy: -0.019 local terms energy: -65.493801 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -12.087 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -15.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -173.758816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.758816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.758816 (E_RNA) where: Base-Base interactions energy: -105.903 where: short stacking energy: -46.662 Base-Backbone interact. energy: -0.068 local terms energy: -67.787936 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -12.904 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -14.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -156.298476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.298476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.298476 (E_RNA) where: Base-Base interactions energy: -93.183 where: short stacking energy: -39.037 Base-Backbone interact. energy: -0.263 local terms energy: -62.851883 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -11.460 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -7.397 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: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -91.252086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.252086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.252086 (E_RNA) where: Base-Base interactions energy: -34.415 where: short stacking energy: -21.448 Base-Backbone interact. energy: 0.632 local terms energy: -57.469201 where: bonds (distance) C4'-P energy: -10.279 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -7.389 tors. eta vs tors. theta energy: -5.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -103.145011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.145011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.145011 (E_RNA) where: Base-Base interactions energy: -49.554 where: short stacking energy: -36.725 Base-Backbone interact. energy: -0.843 local terms energy: -52.747534 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -10.331 flat angles C4'-P-C4' energy: -9.782 flat angles P-C4'-P energy: -12.356 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: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -82.182271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.182271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.182271 (E_RNA) where: Base-Base interactions energy: -40.533 where: short stacking energy: -34.049 Base-Backbone interact. energy: -0.181 local terms energy: -41.467375 where: bonds (distance) C4'-P energy: -12.433 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -10.053 flat angles P-C4'-P energy: -4.279 tors. eta vs tors. theta energy: -0.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -79.872971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.872971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.872971 (E_RNA) where: Base-Base interactions energy: -27.971 where: short stacking energy: -25.724 Base-Backbone interact. energy: 0.276 local terms energy: -52.177314 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -9.683 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -1.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -208.653476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.653476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.653476 (E_RNA) where: Base-Base interactions energy: -137.355 where: short stacking energy: -63.295 Base-Backbone interact. energy: -0.345 local terms energy: -70.953521 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -15.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -210.118852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.118852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.118852 (E_RNA) where: Base-Base interactions energy: -135.625 where: short stacking energy: -69.627 Base-Backbone interact. energy: -0.419 local terms energy: -74.074497 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -21.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -173.401336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.401336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.401336 (E_RNA) where: Base-Base interactions energy: -112.633 where: short stacking energy: -52.540 Base-Backbone interact. energy: -0.033 local terms energy: -60.734616 where: bonds (distance) C4'-P energy: -11.640 bonds (distance) P-C4' energy: -12.745 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -13.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -160.909155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.909155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.909155 (E_RNA) where: Base-Base interactions energy: -99.548 where: short stacking energy: -53.045 Base-Backbone interact. energy: -0.165 local terms energy: -61.195972 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -11.465 flat angles P-C4'-P energy: -5.391 tors. eta vs tors. theta energy: -11.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -183.150707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.150707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.150707 (E_RNA) where: Base-Base interactions energy: -119.623 where: short stacking energy: -60.251 Base-Backbone interact. energy: -0.013 local terms energy: -63.515229 where: bonds (distance) C4'-P energy: -10.314 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -15.464 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: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -164.394501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.394501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.394501 (E_RNA) where: Base-Base interactions energy: -108.637 where: short stacking energy: -46.741 Base-Backbone interact. energy: -0.438 local terms energy: -55.319403 where: bonds (distance) C4'-P energy: -10.659 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -9.970 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -10.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -85.579535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.579535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.579535 (E_RNA) where: Base-Base interactions energy: -32.784 where: short stacking energy: -17.170 Base-Backbone interact. energy: -0.859 local terms energy: -51.935945 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -11.216 flat angles P-C4'-P energy: -7.410 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: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -83.822267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.822267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.822267 (E_RNA) where: Base-Base interactions energy: -33.177 where: short stacking energy: -33.177 Base-Backbone interact. energy: 0.351 local terms energy: -50.996157 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -10.925 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -1.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -81.836118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.836118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.836118 (E_RNA) where: Base-Base interactions energy: -43.762 where: short stacking energy: -14.099 Base-Backbone interact. energy: -0.374 local terms energy: -37.700038 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -4.599 flat angles P-C4'-P energy: -6.101 tors. eta vs tors. theta energy: 0.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -75.627514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.627514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.627514 (E_RNA) where: Base-Base interactions energy: -32.778 where: short stacking energy: -19.519 Base-Backbone interact. energy: -0.132 local terms energy: -42.717831 where: bonds (distance) C4'-P energy: -11.138 bonds (distance) P-C4' energy: -12.067 flat angles C4'-P-C4' energy: -12.754 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: 0.970 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: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -208.800902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.800902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.800902 (E_RNA) where: Base-Base interactions energy: -135.068 where: short stacking energy: -64.012 Base-Backbone interact. energy: -0.947 local terms energy: -72.785915 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -15.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -180.824746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.824746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.824746 (E_RNA) where: Base-Base interactions energy: -111.045 where: short stacking energy: -58.599 Base-Backbone interact. energy: -0.040 local terms energy: -69.739026 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -14.271 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: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -199.956453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.956453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.956453 (E_RNA) where: Base-Base interactions energy: -129.492 where: short stacking energy: -65.591 Base-Backbone interact. energy: -0.082 local terms energy: -70.382301 where: bonds (distance) C4'-P energy: -11.313 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -17.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -193.944192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.944192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.944192 (E_RNA) where: Base-Base interactions energy: -123.070 where: short stacking energy: -60.396 Base-Backbone interact. energy: -0.288 local terms energy: -70.586927 where: bonds (distance) C4'-P energy: -11.479 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -16.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -159.281320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.281320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.281320 (E_RNA) where: Base-Base interactions energy: -88.196 where: short stacking energy: -57.029 Base-Backbone interact. energy: 0.106 local terms energy: -71.192131 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -15.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -132.972855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.972855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.972855 (E_RNA) where: Base-Base interactions energy: -80.271 where: short stacking energy: -35.931 Base-Backbone interact. energy: 3.408 local terms energy: -56.109366 where: bonds (distance) C4'-P energy: -12.365 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -9.777 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -8.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -92.633973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.633973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.633973 (E_RNA) where: Base-Base interactions energy: -42.445 where: short stacking energy: -34.428 Base-Backbone interact. energy: 0.172 local terms energy: -50.360971 where: bonds (distance) C4'-P energy: -10.967 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -5.724 tors. eta vs tors. theta energy: -3.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -78.434844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.434844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.434844 (E_RNA) where: Base-Base interactions energy: -29.677 where: short stacking energy: -25.145 Base-Backbone interact. energy: -0.283 local terms energy: -48.474442 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -11.574 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: 1.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -77.210342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.210342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.210342 (E_RNA) where: Base-Base interactions energy: -25.105 where: short stacking energy: -20.536 Base-Backbone interact. energy: 0.139 local terms energy: -52.243958 where: bonds (distance) C4'-P energy: -12.518 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: 3.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -82.503426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.503426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.503426 (E_RNA) where: Base-Base interactions energy: -37.135 where: short stacking energy: -37.135 Base-Backbone interact. energy: -0.554 local terms energy: -44.814497 where: bonds (distance) C4'-P energy: -11.399 bonds (distance) P-C4' energy: -7.871 flat angles C4'-P-C4' energy: -8.601 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -7.473 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: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -175.149483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.149483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.149483 (E_RNA) where: Base-Base interactions energy: -104.522 where: short stacking energy: -55.833 Base-Backbone interact. energy: -0.150 local terms energy: -70.478127 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -13.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -212.104004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.104004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.104004 (E_RNA) where: Base-Base interactions energy: -138.954 where: short stacking energy: -68.769 Base-Backbone interact. energy: -0.101 local terms energy: -73.049379 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -16.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -182.947387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.947387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.947387 (E_RNA) where: Base-Base interactions energy: -107.892 where: short stacking energy: -57.172 Base-Backbone interact. energy: -0.124 local terms energy: -74.931120 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -15.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -187.886082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.886082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.886082 (E_RNA) where: Base-Base interactions energy: -122.057 where: short stacking energy: -59.081 Base-Backbone interact. energy: -0.023 local terms energy: -65.805851 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -10.005 flat angles C4'-P-C4' energy: -13.948 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -14.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -134.315174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.315174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.315174 (E_RNA) where: Base-Base interactions energy: -72.867 where: short stacking energy: -42.560 Base-Backbone interact. energy: -0.204 local terms energy: -61.243627 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -13.488 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -6.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -123.961931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.961931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.961931 (E_RNA) where: Base-Base interactions energy: -69.223 where: short stacking energy: -39.264 Base-Backbone interact. energy: -0.025 local terms energy: -54.713551 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -10.637 flat angles P-C4'-P energy: -6.874 tors. eta vs tors. theta energy: -5.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -82.640682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.640682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.640682 (E_RNA) where: Base-Base interactions energy: -41.412 where: short stacking energy: -30.789 Base-Backbone interact. energy: -0.054 local terms energy: -41.174558 where: bonds (distance) C4'-P energy: -9.212 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -9.921 flat angles P-C4'-P energy: -4.159 tors. eta vs tors. theta energy: -3.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -90.078189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.078189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.078189 (E_RNA) where: Base-Base interactions energy: -36.725 where: short stacking energy: -34.171 Base-Backbone interact. energy: -0.239 local terms energy: -53.114404 where: bonds (distance) C4'-P energy: -11.567 bonds (distance) P-C4' energy: -11.465 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -7.101 tors. eta vs tors. theta energy: -8.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -100.838642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.838642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.838642 (E_RNA) where: Base-Base interactions energy: -42.363 where: short stacking energy: -42.363 Base-Backbone interact. energy: -0.085 local terms energy: -58.390943 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -12.794 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -7.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -73.244934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.244934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.244934 (E_RNA) where: Base-Base interactions energy: -32.623 where: short stacking energy: -32.551 Base-Backbone interact. energy: -0.141 local terms energy: -40.480920 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -10.175 flat angles C4'-P-C4' energy: -9.459 flat angles P-C4'-P energy: -5.137 tors. eta vs tors. theta energy: -2.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -183.804309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.804309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.804309 (E_RNA) where: Base-Base interactions energy: -112.164 where: short stacking energy: -65.848 Base-Backbone interact. energy: -0.036 local terms energy: -71.603595 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -17.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -205.845911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.845911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.845911 (E_RNA) where: Base-Base interactions energy: -129.925 where: short stacking energy: -64.635 Base-Backbone interact. energy: -1.535 local terms energy: -74.385438 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -18.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -180.798513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.798513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.798513 (E_RNA) where: Base-Base interactions energy: -104.414 where: short stacking energy: -55.717 Base-Backbone interact. energy: -0.503 local terms energy: -75.881463 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -17.857 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: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -192.498303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.498303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.498303 (E_RNA) where: Base-Base interactions energy: -129.489 where: short stacking energy: -66.999 Base-Backbone interact. energy: -0.099 local terms energy: -62.911130 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -11.622 flat angles C4'-P-C4' energy: -14.030 flat angles P-C4'-P energy: -4.494 tors. eta vs tors. theta energy: -18.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -172.427407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.427407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.427407 (E_RNA) where: Base-Base interactions energy: -107.818 where: short stacking energy: -52.935 Base-Backbone interact. energy: -0.531 local terms energy: -64.078109 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -6.818 tors. eta vs tors. theta energy: -13.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -136.397716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.397716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.397716 (E_RNA) where: Base-Base interactions energy: -78.980 where: short stacking energy: -42.874 Base-Backbone interact. energy: -0.269 local terms energy: -57.148696 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -4.982 tors. eta vs tors. theta energy: -8.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -109.699982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.699982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.699982 (E_RNA) where: Base-Base interactions energy: -49.322 where: short stacking energy: -41.112 Base-Backbone interact. energy: -0.060 local terms energy: -60.318272 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -7.115 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -12.730 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: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -90.013784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.013784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.013784 (E_RNA) where: Base-Base interactions energy: -37.575 where: short stacking energy: -37.575 Base-Backbone interact. energy: -0.010 local terms energy: -52.428875 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -7.136 tors. eta vs tors. theta energy: -1.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -84.581999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.581999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.581999 (E_RNA) where: Base-Base interactions energy: -39.077 where: short stacking energy: -28.244 Base-Backbone interact. energy: 2.227 local terms energy: -47.731983 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -10.865 flat angles C4'-P-C4' energy: -13.433 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -0.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -75.664384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.664384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.664384 (E_RNA) where: Base-Base interactions energy: -30.939 where: short stacking energy: -30.141 Base-Backbone interact. energy: -0.319 local terms energy: -44.406339 where: bonds (distance) C4'-P energy: -7.092 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -12.932 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -1.597 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: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -215.157951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.157951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.157951 (E_RNA) where: Base-Base interactions energy: -134.079 where: short stacking energy: -65.136 Base-Backbone interact. energy: -1.134 local terms energy: -79.944965 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -18.902 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: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -183.063537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.063537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.063537 (E_RNA) where: Base-Base interactions energy: -110.187 where: short stacking energy: -60.872 Base-Backbone interact. energy: -0.317 local terms energy: -72.560217 where: bonds (distance) C4'-P energy: -11.752 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -17.044 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: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -185.790519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.790519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.790519 (E_RNA) where: Base-Base interactions energy: -108.114 where: short stacking energy: -65.460 Base-Backbone interact. energy: -0.217 local terms energy: -77.458703 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -17.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -180.548052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.548052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.548052 (E_RNA) where: Base-Base interactions energy: -118.791 where: short stacking energy: -60.289 Base-Backbone interact. energy: -0.135 local terms energy: -61.622200 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -14.298 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -8.216 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: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -149.173078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.173078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.173078 (E_RNA) where: Base-Base interactions energy: -82.919 where: short stacking energy: -43.392 Base-Backbone interact. energy: -0.326 local terms energy: -65.927997 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -13.411 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -11.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -159.232321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.232321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.232321 (E_RNA) where: Base-Base interactions energy: -94.728 where: short stacking energy: -50.863 Base-Backbone interact. energy: -0.252 local terms energy: -64.252386 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -11.766 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -10.372 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: 326 Temperature: 1.200000 Total energy: -92.983349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.983349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.983349 (E_RNA) where: Base-Base interactions energy: -33.696 where: short stacking energy: -32.766 Base-Backbone interact. energy: -0.001 local terms energy: -59.286224 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -8.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -99.302712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.302712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.302712 (E_RNA) where: Base-Base interactions energy: -48.425 where: short stacking energy: -28.865 Base-Backbone interact. energy: -0.275 local terms energy: -50.601957 where: bonds (distance) C4'-P energy: -6.430 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -9.797 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -8.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -84.854629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.854629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.854629 (E_RNA) where: Base-Base interactions energy: -35.681 where: short stacking energy: -30.052 Base-Backbone interact. energy: -0.039 local terms energy: -49.134710 where: bonds (distance) C4'-P energy: -7.400 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -1.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -71.301913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.301913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.301913 (E_RNA) where: Base-Base interactions energy: -29.031 where: short stacking energy: -18.618 Base-Backbone interact. energy: 2.621 local terms energy: -44.892194 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -12.429 flat angles C4'-P-C4' energy: -8.317 flat angles P-C4'-P energy: -10.719 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: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -205.740795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.740795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.740795 (E_RNA) where: Base-Base interactions energy: -135.078 where: short stacking energy: -63.262 Base-Backbone interact. energy: -0.410 local terms energy: -70.252782 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -6.356 tors. eta vs tors. theta energy: -15.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -198.104132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.104132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.104132 (E_RNA) where: Base-Base interactions energy: -120.533 where: short stacking energy: -68.689 Base-Backbone interact. energy: -0.178 local terms energy: -77.393445 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -13.105 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -22.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -193.958124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.958124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.958124 (E_RNA) where: Base-Base interactions energy: -125.890 where: short stacking energy: -57.967 Base-Backbone interact. energy: -1.058 local terms energy: -67.010650 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -13.295 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -12.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -167.506463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.506463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.506463 (E_RNA) where: Base-Base interactions energy: -107.419 where: short stacking energy: -48.293 Base-Backbone interact. energy: -0.259 local terms energy: -59.828927 where: bonds (distance) C4'-P energy: -10.027 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -7.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -172.590846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.590846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.590846 (E_RNA) where: Base-Base interactions energy: -109.084 where: short stacking energy: -51.732 Base-Backbone interact. energy: -0.363 local terms energy: -63.143386 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -11.731 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -12.166 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: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -100.749331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.749331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.749331 (E_RNA) where: Base-Base interactions energy: -48.898 where: short stacking energy: -36.688 Base-Backbone interact. energy: -0.061 local terms energy: -51.790137 where: bonds (distance) C4'-P energy: -6.319 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -13.236 flat angles P-C4'-P energy: -7.066 tors. eta vs tors. theta energy: -8.227 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: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -104.178430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.178430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.178430 (E_RNA) where: Base-Base interactions energy: -47.758 where: short stacking energy: -44.186 Base-Backbone interact. energy: -0.022 local terms energy: -56.399090 where: bonds (distance) C4'-P energy: -8.443 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -10.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -93.150326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.150326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.150326 (E_RNA) where: Base-Base interactions energy: -37.773 where: short stacking energy: -35.157 Base-Backbone interact. energy: -0.114 local terms energy: -55.263057 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -11.217 flat angles C4'-P-C4' energy: -12.955 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -5.595 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: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -90.589641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.589641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.589641 (E_RNA) where: Base-Base interactions energy: -41.388 where: short stacking energy: -21.809 Base-Backbone interact. energy: -0.378 local terms energy: -48.824366 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -10.362 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: 1.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -80.305071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.305071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.305071 (E_RNA) where: Base-Base interactions energy: -30.675 where: short stacking energy: -24.307 Base-Backbone interact. energy: -0.303 local terms energy: -49.326965 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -12.190 flat angles C4'-P-C4' energy: -9.616 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -5.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -205.860622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.860622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.860622 (E_RNA) where: Base-Base interactions energy: -137.329 where: short stacking energy: -68.310 Base-Backbone interact. energy: -0.497 local terms energy: -68.034818 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -7.240 tors. eta vs tors. theta energy: -16.664 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: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -207.829015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.829015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.829015 (E_RNA) where: Base-Base interactions energy: -139.825 where: short stacking energy: -56.552 Base-Backbone interact. energy: -1.244 local terms energy: -66.760217 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -7.313 tors. eta vs tors. theta energy: -12.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -186.491692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.491692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.491692 (E_RNA) where: Base-Base interactions energy: -114.380 where: short stacking energy: -63.702 Base-Backbone interact. energy: -1.116 local terms energy: -70.996005 where: bonds (distance) C4'-P energy: -9.888 bonds (distance) P-C4' energy: -12.437 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -19.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -169.512554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.512554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.512554 (E_RNA) where: Base-Base interactions energy: -107.956 where: short stacking energy: -49.830 Base-Backbone interact. energy: -0.235 local terms energy: -61.322247 where: bonds (distance) C4'-P energy: -10.721 bonds (distance) P-C4' energy: -12.344 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -12.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -152.363874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.363874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.363874 (E_RNA) where: Base-Base interactions energy: -86.042 where: short stacking energy: -43.962 Base-Backbone interact. energy: -0.390 local terms energy: -65.932551 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -7.114 tors. eta vs tors. theta energy: -11.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -121.858082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.858082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.858082 (E_RNA) where: Base-Base interactions energy: -66.962 where: short stacking energy: -50.821 Base-Backbone interact. energy: -0.082 local terms energy: -54.814251 where: bonds (distance) C4'-P energy: -12.178 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -9.861 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -8.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -89.506313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.506313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.506313 (E_RNA) where: Base-Base interactions energy: -34.075 where: short stacking energy: -33.494 Base-Backbone interact. energy: -0.130 local terms energy: -55.301551 where: bonds (distance) C4'-P energy: -9.388 bonds (distance) P-C4' energy: -11.795 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -6.214 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: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -87.448301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.448301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.448301 (E_RNA) where: Base-Base interactions energy: -35.111 where: short stacking energy: -33.231 Base-Backbone interact. energy: -0.160 local terms energy: -52.177485 where: bonds (distance) C4'-P energy: -11.006 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -10.589 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -3.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -85.030010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.030010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.030010 (E_RNA) where: Base-Base interactions energy: -35.568 where: short stacking energy: -23.233 Base-Backbone interact. energy: 1.614 local terms energy: -51.076160 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -12.890 flat angles C4'-P-C4' energy: -11.239 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -2.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -78.835307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.835307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.835307 (E_RNA) where: Base-Base interactions energy: -39.629 where: short stacking energy: -31.277 Base-Backbone interact. energy: -0.276 local terms energy: -38.930564 where: bonds (distance) C4'-P energy: -0.363 bonds (distance) P-C4' energy: -9.664 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -7.560 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: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -222.196725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.196725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.196725 (E_RNA) where: Base-Base interactions energy: -147.527 where: short stacking energy: -69.528 Base-Backbone interact. energy: -0.097 local terms energy: -74.572877 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -18.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -196.019508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.019508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.019508 (E_RNA) where: Base-Base interactions energy: -122.478 where: short stacking energy: -65.896 Base-Backbone interact. energy: -0.664 local terms energy: -72.877930 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -14.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -193.732453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.732453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.732453 (E_RNA) where: Base-Base interactions energy: -114.284 where: short stacking energy: -64.876 Base-Backbone interact. energy: -0.672 local terms energy: -78.776310 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -11.631 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -22.124 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: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -171.863300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.863300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.863300 (E_RNA) where: Base-Base interactions energy: -105.768 where: short stacking energy: -65.306 Base-Backbone interact. energy: -0.124 local terms energy: -65.971329 where: bonds (distance) C4'-P energy: -11.292 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -12.783 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -17.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -145.620701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.620701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.620701 (E_RNA) where: Base-Base interactions energy: -84.499 where: short stacking energy: -40.222 Base-Backbone interact. energy: -0.012 local terms energy: -61.108980 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -11.596 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -8.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -103.367567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.367567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.367567 (E_RNA) where: Base-Base interactions energy: -56.749 where: short stacking energy: -56.134 Base-Backbone interact. energy: -0.158 local terms energy: -46.460022 where: bonds (distance) C4'-P energy: -9.393 bonds (distance) P-C4' energy: -9.172 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -4.008 tors. eta vs tors. theta energy: -10.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -92.483725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.483725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.483725 (E_RNA) where: Base-Base interactions energy: -36.015 where: short stacking energy: -23.513 Base-Backbone interact. energy: 0.505 local terms energy: -56.974131 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -2.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -85.073449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.073449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.073449 (E_RNA) where: Base-Base interactions energy: -31.976 where: short stacking energy: -22.467 Base-Backbone interact. energy: 0.002 local terms energy: -53.098982 where: bonds (distance) C4'-P energy: -11.188 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -4.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -77.175673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.175673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.175673 (E_RNA) where: Base-Base interactions energy: -31.881 where: short stacking energy: -27.049 Base-Backbone interact. energy: 0.484 local terms energy: -45.778484 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -4.685 tors. eta vs tors. theta energy: 0.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -75.754800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.754800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.754800 (E_RNA) where: Base-Base interactions energy: -23.208 where: short stacking energy: -23.208 Base-Backbone interact. energy: -0.120 local terms energy: -52.426946 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -0.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -207.875138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.875138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.875138 (E_RNA) where: Base-Base interactions energy: -144.635 where: short stacking energy: -69.524 Base-Backbone interact. energy: -1.276 local terms energy: -61.963913 where: bonds (distance) C4'-P energy: -12.376 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -10.921 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -13.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -193.784167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.784167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.784167 (E_RNA) where: Base-Base interactions energy: -132.584 where: short stacking energy: -48.287 Base-Backbone interact. energy: -0.123 local terms energy: -61.076833 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -10.066 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: -9.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -205.721475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.721475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.721475 (E_RNA) where: Base-Base interactions energy: -129.396 where: short stacking energy: -71.439 Base-Backbone interact. energy: -0.046 local terms energy: -76.280085 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -12.846 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -19.659 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: 330 Temperature: 1.050000 Total energy: -188.467658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.467658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.467658 (E_RNA) where: Base-Base interactions energy: -114.238 where: short stacking energy: -63.227 Base-Backbone interact. energy: -0.007 local terms energy: -74.222466 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -6.877 tors. eta vs tors. theta energy: -21.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -169.962475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.962475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.962475 (E_RNA) where: Base-Base interactions energy: -103.185 where: short stacking energy: -58.769 Base-Backbone interact. energy: -0.123 local terms energy: -66.654921 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -11.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -103.877616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.877616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.877616 (E_RNA) where: Base-Base interactions energy: -48.033 where: short stacking energy: -48.033 Base-Backbone interact. energy: -0.004 local terms energy: -55.841348 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -12.552 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: -9.902 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: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -108.809011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.809011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.809011 (E_RNA) where: Base-Base interactions energy: -58.399 where: short stacking energy: -32.923 Base-Backbone interact. energy: -0.501 local terms energy: -49.908891 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -11.287 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -2.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -90.163739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.163739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.163739 (E_RNA) where: Base-Base interactions energy: -40.851 where: short stacking energy: -38.972 Base-Backbone interact. energy: -0.052 local terms energy: -49.261161 where: bonds (distance) C4'-P energy: -11.585 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -11.196 flat angles P-C4'-P energy: -4.854 tors. eta vs tors. theta energy: -8.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -99.845960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.845960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.845960 (E_RNA) where: Base-Base interactions energy: -39.262 where: short stacking energy: -39.262 Base-Backbone interact. energy: -0.015 local terms energy: -60.568811 where: bonds (distance) C4'-P energy: -10.692 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -6.982 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: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -76.512399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.512399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.512399 (E_RNA) where: Base-Base interactions energy: -24.363 where: short stacking energy: -24.224 Base-Backbone interact. energy: -0.071 local terms energy: -52.078204 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -13.485 flat angles C4'-P-C4' energy: -12.606 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -5.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -204.457718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.457718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.457718 (E_RNA) where: Base-Base interactions energy: -133.988 where: short stacking energy: -58.283 Base-Backbone interact. energy: -0.624 local terms energy: -69.845449 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -13.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -214.761593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.761593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.761593 (E_RNA) where: Base-Base interactions energy: -139.365 where: short stacking energy: -68.405 Base-Backbone interact. energy: -0.000 local terms energy: -75.396035 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -12.997 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -22.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -194.191865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.191865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.191865 (E_RNA) where: Base-Base interactions energy: -125.051 where: short stacking energy: -59.526 Base-Backbone interact. energy: -0.007 local terms energy: -69.133606 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -14.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -175.736460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.736460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.736460 (E_RNA) where: Base-Base interactions energy: -116.837 where: short stacking energy: -57.358 Base-Backbone interact. energy: -0.661 local terms energy: -58.238038 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -12.155 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -10.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -168.677320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.677320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.677320 (E_RNA) where: Base-Base interactions energy: -101.325 where: short stacking energy: -55.326 Base-Backbone interact. energy: -0.001 local terms energy: -67.350567 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -6.378 tors. eta vs tors. theta energy: -13.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -127.202564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.202564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.202564 (E_RNA) where: Base-Base interactions energy: -67.630 where: short stacking energy: -43.666 Base-Backbone interact. energy: -0.192 local terms energy: -59.379967 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -6.850 tors. eta vs tors. theta energy: -9.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -89.655932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.655932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.655932 (E_RNA) where: Base-Base interactions energy: -46.637 where: short stacking energy: -26.432 Base-Backbone interact. energy: -0.503 local terms energy: -42.516808 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -10.210 flat angles C4'-P-C4' energy: -12.279 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: 1.161 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: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -102.957920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.957920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.957920 (E_RNA) where: Base-Base interactions energy: -48.092 where: short stacking energy: -37.553 Base-Backbone interact. energy: -0.026 local terms energy: -54.839942 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -12.011 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -6.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -88.401733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.401733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.401733 (E_RNA) where: Base-Base interactions energy: -36.091 where: short stacking energy: -28.086 Base-Backbone interact. energy: -0.207 local terms energy: -52.103121 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -9.768 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -4.751 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: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -72.519145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.519145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.519145 (E_RNA) where: Base-Base interactions energy: -22.424 where: short stacking energy: -21.759 Base-Backbone interact. energy: -0.376 local terms energy: -49.718956 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -5.942 tors. eta vs tors. theta energy: 1.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -217.350917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.350917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.350917 (E_RNA) where: Base-Base interactions energy: -139.633 where: short stacking energy: -71.702 Base-Backbone interact. energy: -0.019 local terms energy: -77.698556 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -21.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -198.251044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.251044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.251044 (E_RNA) where: Base-Base interactions energy: -129.930 where: short stacking energy: -53.656 Base-Backbone interact. energy: -0.211 local terms energy: -68.109857 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -11.802 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -15.395 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: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -197.751017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.751017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.751017 (E_RNA) where: Base-Base interactions energy: -119.982 where: short stacking energy: -61.056 Base-Backbone interact. energy: -0.078 local terms energy: -77.691508 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -13.109 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -20.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -166.922727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.922727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.922727 (E_RNA) where: Base-Base interactions energy: -108.212 where: short stacking energy: -53.916 Base-Backbone interact. energy: -0.041 local terms energy: -58.670162 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -11.035 flat angles C4'-P-C4' energy: -12.111 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -13.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -158.402328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.402328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.402328 (E_RNA) where: Base-Base interactions energy: -103.319 where: short stacking energy: -52.090 Base-Backbone interact. energy: -0.167 local terms energy: -54.916611 where: bonds (distance) C4'-P energy: -9.094 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -12.239 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -7.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -101.022661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.022661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.022661 (E_RNA) where: Base-Base interactions energy: -44.040 where: short stacking energy: -29.308 Base-Backbone interact. energy: -0.451 local terms energy: -56.531736 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -7.206 tors. eta vs tors. theta energy: -2.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -108.559587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.559587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.559587 (E_RNA) where: Base-Base interactions energy: -50.094 where: short stacking energy: -32.653 Base-Backbone interact. energy: -0.517 local terms energy: -57.948051 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -10.884 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -3.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -93.041491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.041491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.041491 (E_RNA) where: Base-Base interactions energy: -35.866 where: short stacking energy: -31.190 Base-Backbone interact. energy: -0.294 local terms energy: -56.882079 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -13.276 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -4.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -84.340505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.340505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.340505 (E_RNA) where: Base-Base interactions energy: -38.304 where: short stacking energy: -23.245 Base-Backbone interact. energy: -0.608 local terms energy: -45.427832 where: bonds (distance) C4'-P energy: -11.218 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -11.706 flat angles P-C4'-P energy: -8.256 tors. eta vs tors. theta energy: 1.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -77.165760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.165760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.165760 (E_RNA) where: Base-Base interactions energy: -28.795 where: short stacking energy: -28.795 Base-Backbone interact. energy: -0.014 local terms energy: -48.357019 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -11.384 flat angles P-C4'-P energy: -7.272 tors. eta vs tors. theta energy: -1.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -213.368820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.368820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.368820 (E_RNA) where: Base-Base interactions energy: -133.935 where: short stacking energy: -71.603 Base-Backbone interact. energy: -0.049 local terms energy: -79.385122 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -19.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -193.818648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.818648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.818648 (E_RNA) where: Base-Base interactions energy: -115.144 where: short stacking energy: -66.681 Base-Backbone interact. energy: -0.009 local terms energy: -78.666133 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -22.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -203.175542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.175542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.175542 (E_RNA) where: Base-Base interactions energy: -130.806 where: short stacking energy: -52.871 Base-Backbone interact. energy: -0.246 local terms energy: -72.124198 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -12.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -159.365863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.365863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.365863 (E_RNA) where: Base-Base interactions energy: -92.076 where: short stacking energy: -57.270 Base-Backbone interact. energy: -0.006 local terms energy: -67.284551 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -13.185 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: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -166.528531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.528531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.528531 (E_RNA) where: Base-Base interactions energy: -111.193 where: short stacking energy: -47.647 Base-Backbone interact. energy: -2.081 local terms energy: -53.254394 where: bonds (distance) C4'-P energy: -9.429 bonds (distance) P-C4' energy: -11.521 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -7.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -118.843928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.843928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.843928 (E_RNA) where: Base-Base interactions energy: -56.615 where: short stacking energy: -43.532 Base-Backbone interact. energy: 0.685 local terms energy: -62.914303 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -12.726 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -9.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -92.475412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.475412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.475412 (E_RNA) where: Base-Base interactions energy: -37.347 where: short stacking energy: -37.347 Base-Backbone interact. energy: -0.161 local terms energy: -54.967631 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -11.591 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -4.778 tors. eta vs tors. theta energy: -8.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -89.016013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.016013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.016013 (E_RNA) where: Base-Base interactions energy: -32.800 where: short stacking energy: -32.800 Base-Backbone interact. energy: -0.018 local terms energy: -56.198324 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -12.053 flat angles C4'-P-C4' energy: -11.653 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -6.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -90.057563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.057563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.057563 (E_RNA) where: Base-Base interactions energy: -34.707 where: short stacking energy: -26.319 Base-Backbone interact. energy: -0.144 local terms energy: -55.206601 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -12.245 flat angles P-C4'-P energy: -7.091 tors. eta vs tors. theta energy: -4.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -76.438933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.438933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.438933 (E_RNA) where: Base-Base interactions energy: -27.981 where: short stacking energy: -27.981 Base-Backbone interact. energy: -0.036 local terms energy: -48.421676 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -13.482 flat angles P-C4'-P energy: -0.766 tors. eta vs tors. theta energy: -6.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -212.564104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.564104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.564104 (E_RNA) where: Base-Base interactions energy: -131.666 where: short stacking energy: -70.134 Base-Backbone interact. energy: -0.001 local terms energy: -80.897402 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -22.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -200.937470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.937470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.937470 (E_RNA) where: Base-Base interactions energy: -131.423 where: short stacking energy: -60.573 Base-Backbone interact. energy: -0.350 local terms energy: -69.165018 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -14.827 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: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -192.403920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.403920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.403920 (E_RNA) where: Base-Base interactions energy: -126.781 where: short stacking energy: -53.552 Base-Backbone interact. energy: -0.297 local terms energy: -65.325757 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -12.560 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -12.065 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: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -188.002328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.002328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.002328 (E_RNA) where: Base-Base interactions energy: -124.515 where: short stacking energy: -58.107 Base-Backbone interact. energy: -1.205 local terms energy: -62.282236 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -5.911 tors. eta vs tors. theta energy: -11.235 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: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -183.975606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.975606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.975606 (E_RNA) where: Base-Base interactions energy: -116.390 where: short stacking energy: -52.680 Base-Backbone interact. energy: -0.004 local terms energy: -67.581290 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -14.539 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: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -103.524812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.524812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.524812 (E_RNA) where: Base-Base interactions energy: -41.173 where: short stacking energy: -34.848 Base-Backbone interact. energy: -0.860 local terms energy: -61.491773 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -7.633 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: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -93.740960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.740960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.740960 (E_RNA) where: Base-Base interactions energy: -39.383 where: short stacking energy: -34.941 Base-Backbone interact. energy: -0.090 local terms energy: -54.267938 where: bonds (distance) C4'-P energy: -11.258 bonds (distance) P-C4' energy: -10.527 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -4.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -87.417864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.417864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.417864 (E_RNA) where: Base-Base interactions energy: -33.214 where: short stacking energy: -33.214 Base-Backbone interact. energy: -0.066 local terms energy: -54.138593 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -11.838 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -8.163 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: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -78.908754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.908754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.908754 (E_RNA) where: Base-Base interactions energy: -29.714 where: short stacking energy: -29.714 Base-Backbone interact. energy: -0.203 local terms energy: -48.991912 where: bonds (distance) C4'-P energy: -11.296 bonds (distance) P-C4' energy: -10.816 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -1.819 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: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -77.414916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.414916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.414916 (E_RNA) where: Base-Base interactions energy: -32.925 where: short stacking energy: -28.810 Base-Backbone interact. energy: -0.156 local terms energy: -44.333391 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -11.548 flat angles C4'-P-C4' energy: -13.048 flat angles P-C4'-P energy: -3.019 tors. eta vs tors. theta energy: -4.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -208.228925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.228925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.228925 (E_RNA) where: Base-Base interactions energy: -130.679 where: short stacking energy: -60.670 Base-Backbone interact. energy: -0.346 local terms energy: -77.203824 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -19.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -213.416577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.416577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.416577 (E_RNA) where: Base-Base interactions energy: -139.223 where: short stacking energy: -61.133 Base-Backbone interact. energy: -0.173 local terms energy: -74.021197 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -17.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -176.616825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.616825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.616825 (E_RNA) where: Base-Base interactions energy: -114.775 where: short stacking energy: -50.985 Base-Backbone interact. energy: 0.714 local terms energy: -62.555152 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -6.279 tors. eta vs tors. theta energy: -11.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -187.842963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.842963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.842963 (E_RNA) where: Base-Base interactions energy: -127.108 where: short stacking energy: -53.452 Base-Backbone interact. energy: 0.081 local terms energy: -60.815820 where: bonds (distance) C4'-P energy: -10.170 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -10.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -191.238315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.238315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.238315 (E_RNA) where: Base-Base interactions energy: -125.795 where: short stacking energy: -66.206 Base-Backbone interact. energy: -0.030 local terms energy: -65.413639 where: bonds (distance) C4'-P energy: -7.703 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -20.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -102.598746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.598746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.598746 (E_RNA) where: Base-Base interactions energy: -43.107 where: short stacking energy: -32.945 Base-Backbone interact. energy: -0.102 local terms energy: -59.388993 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -2.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -89.879341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.879341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.879341 (E_RNA) where: Base-Base interactions energy: -33.216 where: short stacking energy: -24.506 Base-Backbone interact. energy: -0.194 local terms energy: -56.469311 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -11.485 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -6.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -85.470950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.470950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.470950 (E_RNA) where: Base-Base interactions energy: -36.490 where: short stacking energy: -36.490 Base-Backbone interact. energy: -0.005 local terms energy: -48.975921 where: bonds (distance) C4'-P energy: -9.060 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -10.518 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -81.434431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.434431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.434431 (E_RNA) where: Base-Base interactions energy: -27.136 where: short stacking energy: -26.515 Base-Backbone interact. energy: -0.003 local terms energy: -54.295877 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -10.549 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -5.224 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: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -90.788918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.788918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.788918 (E_RNA) where: Base-Base interactions energy: -35.638 where: short stacking energy: -21.667 Base-Backbone interact. energy: -0.259 local terms energy: -54.891189 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: 2.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -217.038855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.038855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.038855 (E_RNA) where: Base-Base interactions energy: -149.439 where: short stacking energy: -67.159 Base-Backbone interact. energy: -0.071 local terms energy: -67.528632 where: bonds (distance) C4'-P energy: -11.163 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -16.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -208.828581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.828581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.828581 (E_RNA) where: Base-Base interactions energy: -128.117 where: short stacking energy: -68.494 Base-Backbone interact. energy: -0.013 local terms energy: -80.697820 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -23.616 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: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -188.814468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.814468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.814468 (E_RNA) where: Base-Base interactions energy: -122.609 where: short stacking energy: -56.199 Base-Backbone interact. energy: 1.850 local terms energy: -68.055229 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -7.176 tors. eta vs tors. theta energy: -14.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -155.914371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.914371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.914371 (E_RNA) where: Base-Base interactions energy: -87.240 where: short stacking energy: -47.379 Base-Backbone interact. energy: -0.871 local terms energy: -67.803472 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -11.397 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -12.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -178.512322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.512322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.512322 (E_RNA) where: Base-Base interactions energy: -110.071 where: short stacking energy: -48.220 Base-Backbone interact. energy: -0.251 local terms energy: -68.189512 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -15.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -98.385074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.385074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.385074 (E_RNA) where: Base-Base interactions energy: -44.333 where: short stacking energy: -33.846 Base-Backbone interact. energy: 0.447 local terms energy: -54.498717 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -12.496 flat angles C4'-P-C4' energy: -12.421 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -5.008 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: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -97.093688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.093688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.093688 (E_RNA) where: Base-Base interactions energy: -43.287 where: short stacking energy: -38.434 Base-Backbone interact. energy: 0.658 local terms energy: -54.464600 where: bonds (distance) C4'-P energy: -10.348 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -8.282 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: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -85.728261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.728261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.728261 (E_RNA) where: Base-Base interactions energy: -39.750 where: short stacking energy: -25.200 Base-Backbone interact. energy: -0.462 local terms energy: -45.516207 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -12.596 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: 1.087 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: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -83.568992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.568992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.568992 (E_RNA) where: Base-Base interactions energy: -26.444 where: short stacking energy: -16.522 Base-Backbone interact. energy: -0.532 local terms energy: -56.592767 where: bonds (distance) C4'-P energy: -11.372 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -13.098 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -0.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -83.099951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.099951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.099951 (E_RNA) where: Base-Base interactions energy: -24.560 where: short stacking energy: -24.197 Base-Backbone interact. energy: -0.007 local terms energy: -58.532399 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -15.046 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -4.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -223.117005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.117005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.117005 (E_RNA) where: Base-Base interactions energy: -147.567 where: short stacking energy: -67.920 Base-Backbone interact. energy: -0.297 local terms energy: -75.252715 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -14.020 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -18.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -207.983260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.983260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.983260 (E_RNA) where: Base-Base interactions energy: -127.347 where: short stacking energy: -63.768 Base-Backbone interact. energy: -0.007 local terms energy: -80.629005 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -20.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -190.495722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.495722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.495722 (E_RNA) where: Base-Base interactions energy: -119.863 where: short stacking energy: -55.667 Base-Backbone interact. energy: -0.299 local terms energy: -70.333654 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -14.056 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -13.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -181.896252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.896252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.896252 (E_RNA) where: Base-Base interactions energy: -109.245 where: short stacking energy: -55.420 Base-Backbone interact. energy: -0.008 local terms energy: -72.643252 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -15.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -161.389703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.389703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.389703 (E_RNA) where: Base-Base interactions energy: -97.713 where: short stacking energy: -50.897 Base-Backbone interact. energy: -0.660 local terms energy: -63.016861 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -11.795 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -11.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -96.017455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.017455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.017455 (E_RNA) where: Base-Base interactions energy: -40.980 where: short stacking energy: -32.563 Base-Backbone interact. energy: -0.524 local terms energy: -54.513282 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -13.167 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -3.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -107.552278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.552278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.552278 (E_RNA) where: Base-Base interactions energy: -47.396 where: short stacking energy: -37.428 Base-Backbone interact. energy: -0.343 local terms energy: -59.813136 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -6.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -86.365978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.365978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.365978 (E_RNA) where: Base-Base interactions energy: -38.164 where: short stacking energy: -19.805 Base-Backbone interact. energy: -0.267 local terms energy: -47.934332 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -13.650 flat angles C4'-P-C4' energy: -11.930 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: 0.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -81.418063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.418063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.418063 (E_RNA) where: Base-Base interactions energy: -27.654 where: short stacking energy: -26.736 Base-Backbone interact. energy: -0.806 local terms energy: -52.958409 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -4.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -76.307377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.307377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.307377 (E_RNA) where: Base-Base interactions energy: -26.044 where: short stacking energy: -26.044 Base-Backbone interact. energy: -0.200 local terms energy: -50.062946 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -4.443 tors. eta vs tors. theta energy: -1.044 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: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -213.021144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.021144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.021144 (E_RNA) where: Base-Base interactions energy: -138.724 where: short stacking energy: -60.873 Base-Backbone interact. energy: -1.428 local terms energy: -72.869300 where: bonds (distance) C4'-P energy: -10.493 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -14.219 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -18.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -215.505912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.505912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.505912 (E_RNA) where: Base-Base interactions energy: -143.767 where: short stacking energy: -67.610 Base-Backbone interact. energy: -0.126 local terms energy: -71.612852 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -11.856 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -19.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -188.140786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.140786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.140786 (E_RNA) where: Base-Base interactions energy: -111.244 where: short stacking energy: -57.206 Base-Backbone interact. energy: -0.034 local terms energy: -76.862998 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -17.465 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: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -191.872934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.872934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.872934 (E_RNA) where: Base-Base interactions energy: -124.329 where: short stacking energy: -63.382 Base-Backbone interact. energy: -0.062 local terms energy: -67.481712 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -5.621 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -19.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -183.587685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.587685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.587685 (E_RNA) where: Base-Base interactions energy: -110.637 where: short stacking energy: -54.884 Base-Backbone interact. energy: -0.080 local terms energy: -72.869940 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -18.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -96.010693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.010693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.010693 (E_RNA) where: Base-Base interactions energy: -38.049 where: short stacking energy: -29.282 Base-Backbone interact. energy: -0.134 local terms energy: -57.828214 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -13.551 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -4.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -90.866083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.866083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.866083 (E_RNA) where: Base-Base interactions energy: -46.045 where: short stacking energy: -26.141 Base-Backbone interact. energy: 0.153 local terms energy: -44.973914 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -11.026 flat angles P-C4'-P energy: -6.694 tors. eta vs tors. theta energy: 2.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -88.142969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.142969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.142969 (E_RNA) where: Base-Base interactions energy: -44.345 where: short stacking energy: -43.123 Base-Backbone interact. energy: -0.102 local terms energy: -43.695703 where: bonds (distance) C4'-P energy: -10.571 bonds (distance) P-C4' energy: -9.591 flat angles C4'-P-C4' energy: -10.901 flat angles P-C4'-P energy: -5.658 tors. eta vs tors. theta energy: -6.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -84.048491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.048491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.048491 (E_RNA) where: Base-Base interactions energy: -34.491 where: short stacking energy: -23.891 Base-Backbone interact. energy: -0.122 local terms energy: -49.435409 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -7.722 tors. eta vs tors. theta energy: 1.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -74.862879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.862879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.862879 (E_RNA) where: Base-Base interactions energy: -34.086 where: short stacking energy: -25.538 Base-Backbone interact. energy: 0.821 local terms energy: -41.597609 where: bonds (distance) C4'-P energy: -11.113 bonds (distance) P-C4' energy: -13.181 flat angles C4'-P-C4' energy: -10.064 flat angles P-C4'-P energy: -0.689 tors. eta vs tors. theta energy: -6.552 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: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -213.986297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.986297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.986297 (E_RNA) where: Base-Base interactions energy: -131.600 where: short stacking energy: -57.790 Base-Backbone interact. energy: -0.308 local terms energy: -82.078340 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -16.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -217.971837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.971837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.971837 (E_RNA) where: Base-Base interactions energy: -140.764 where: short stacking energy: -63.689 Base-Backbone interact. energy: -0.100 local terms energy: -77.106928 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -18.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -173.435176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.435176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.435176 (E_RNA) where: Base-Base interactions energy: -105.024 where: short stacking energy: -62.215 Base-Backbone interact. energy: -0.073 local terms energy: -68.338642 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -17.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -175.484117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.484117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.484117 (E_RNA) where: Base-Base interactions energy: -113.781 where: short stacking energy: -55.125 Base-Backbone interact. energy: 0.463 local terms energy: -62.165423 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -12.277 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -6.342 tors. eta vs tors. theta energy: -13.697 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: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -181.972904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.972904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.972904 (E_RNA) where: Base-Base interactions energy: -113.166 where: short stacking energy: -60.389 Base-Backbone interact. energy: -0.132 local terms energy: -68.674986 where: bonds (distance) C4'-P energy: -12.880 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -15.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -84.791683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.791683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.791683 (E_RNA) where: Base-Base interactions energy: -39.399 where: short stacking energy: -15.528 Base-Backbone interact. energy: -0.627 local terms energy: -44.765356 where: bonds (distance) C4'-P energy: -8.944 bonds (distance) P-C4' energy: -12.137 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: 5.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -96.414858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.414858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.414858 (E_RNA) where: Base-Base interactions energy: -41.763 where: short stacking energy: -27.704 Base-Backbone interact. energy: -0.121 local terms energy: -54.531120 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -3.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -79.988581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.988581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.988581 (E_RNA) where: Base-Base interactions energy: -28.230 where: short stacking energy: -26.643 Base-Backbone interact. energy: 1.003 local terms energy: -52.761195 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -1.865 tors. eta vs tors. theta energy: -5.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -75.924539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.924539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.924539 (E_RNA) where: Base-Base interactions energy: -30.503 where: short stacking energy: -20.358 Base-Backbone interact. energy: -0.292 local terms energy: -45.129496 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -11.071 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: 3.370 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: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -81.901197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.901197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.901197 (E_RNA) where: Base-Base interactions energy: -33.029 where: short stacking energy: -25.939 Base-Backbone interact. energy: -0.500 local terms energy: -48.372105 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -13.065 flat angles C4'-P-C4' energy: -9.838 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -0.170 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: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -222.196062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.196062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.196062 (E_RNA) where: Base-Base interactions energy: -137.818 where: short stacking energy: -72.990 Base-Backbone interact. energy: -1.400 local terms energy: -82.977612 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -22.467 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: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -210.733234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.733234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.733234 (E_RNA) where: Base-Base interactions energy: -129.499 where: short stacking energy: -69.548 Base-Backbone interact. energy: -0.080 local terms energy: -81.154564 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -21.305 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: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -180.350245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.350245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.350245 (E_RNA) where: Base-Base interactions energy: -115.917 where: short stacking energy: -52.267 Base-Backbone interact. energy: -0.432 local terms energy: -64.001595 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -9.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -190.387079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.387079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.387079 (E_RNA) where: Base-Base interactions energy: -124.104 where: short stacking energy: -62.079 Base-Backbone interact. energy: -0.056 local terms energy: -66.227642 where: bonds (distance) C4'-P energy: -10.601 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -16.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -165.906172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.906172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.906172 (E_RNA) where: Base-Base interactions energy: -109.971 where: short stacking energy: -53.408 Base-Backbone interact. energy: -0.500 local terms energy: -55.435597 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -11.228 flat angles C4'-P-C4' energy: -12.228 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -9.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -101.735630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.735630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.735630 (E_RNA) where: Base-Base interactions energy: -46.574 where: short stacking energy: -32.342 Base-Backbone interact. energy: -0.109 local terms energy: -55.052626 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -13.009 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -4.215 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: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -94.529518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.529518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.529518 (E_RNA) where: Base-Base interactions energy: -48.489 where: short stacking energy: -38.312 Base-Backbone interact. energy: -0.143 local terms energy: -45.898010 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -10.378 flat angles C4'-P-C4' energy: -9.842 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: -4.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -108.068831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.068831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.068831 (E_RNA) where: Base-Base interactions energy: -50.311 where: short stacking energy: -47.799 Base-Backbone interact. energy: 0.490 local terms energy: -58.247763 where: bonds (distance) C4'-P energy: -9.127 bonds (distance) P-C4' energy: -11.049 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -13.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -92.687399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.687399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.687399 (E_RNA) where: Base-Base interactions energy: -37.523 where: short stacking energy: -33.607 Base-Backbone interact. energy: -0.356 local terms energy: -54.808296 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -12.397 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -8.047 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: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -74.878290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.878290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.878290 (E_RNA) where: Base-Base interactions energy: -31.409 where: short stacking energy: -28.494 Base-Backbone interact. energy: -0.314 local terms energy: -43.155154 where: bonds (distance) C4'-P energy: -10.554 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -13.931 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: 4.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -217.728418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.728418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.728418 (E_RNA) where: Base-Base interactions energy: -136.580 where: short stacking energy: -67.719 Base-Backbone interact. energy: -0.000 local terms energy: -81.148875 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -12.242 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -20.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -207.437813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.437813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.437813 (E_RNA) where: Base-Base interactions energy: -126.577 where: short stacking energy: -58.231 Base-Backbone interact. energy: -0.001 local terms energy: -80.860081 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -18.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -190.530701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.530701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.530701 (E_RNA) where: Base-Base interactions energy: -121.317 where: short stacking energy: -51.367 Base-Backbone interact. energy: -0.619 local terms energy: -68.595311 where: bonds (distance) C4'-P energy: -10.379 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -14.731 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: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -169.558846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.558846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.558846 (E_RNA) where: Base-Base interactions energy: -103.637 where: short stacking energy: -53.301 Base-Backbone interact. energy: -0.002 local terms energy: -65.920373 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -12.307 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: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -164.786003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.786003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.786003 (E_RNA) where: Base-Base interactions energy: -109.430 where: short stacking energy: -58.578 Base-Backbone interact. energy: -0.037 local terms energy: -55.319589 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -1.981 tors. eta vs tors. theta energy: -12.716 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: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -119.281474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.281474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.281474 (E_RNA) where: Base-Base interactions energy: -55.128 where: short stacking energy: -55.128 Base-Backbone interact. energy: -0.048 local terms energy: -64.105232 where: bonds (distance) C4'-P energy: -9.031 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -6.691 tors. eta vs tors. theta energy: -13.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -102.314080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.314080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.314080 (E_RNA) where: Base-Base interactions energy: -40.080 where: short stacking energy: -38.080 Base-Backbone interact. energy: -0.131 local terms energy: -62.102931 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -13.229 flat angles C4'-P-C4' energy: -13.372 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -11.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -89.373028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.373028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.373028 (E_RNA) where: Base-Base interactions energy: -35.273 where: short stacking energy: -33.314 Base-Backbone interact. energy: -0.073 local terms energy: -54.027711 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -10.974 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -0.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -81.572973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.572973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.572973 (E_RNA) where: Base-Base interactions energy: -33.053 where: short stacking energy: -24.352 Base-Backbone interact. energy: -0.134 local terms energy: -48.385660 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -12.267 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: 0.939 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: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -80.528830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.528830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.528830 (E_RNA) where: Base-Base interactions energy: -29.452 where: short stacking energy: -28.029 Base-Backbone interact. energy: -0.365 local terms energy: -50.711890 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -12.700 flat angles P-C4'-P energy: -7.214 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: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -222.416057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.416057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.416057 (E_RNA) where: Base-Base interactions energy: -143.407 where: short stacking energy: -69.769 Base-Backbone interact. energy: -0.124 local terms energy: -78.884998 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -22.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -224.581831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.581831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.581831 (E_RNA) where: Base-Base interactions energy: -144.316 where: short stacking energy: -75.852 Base-Backbone interact. energy: -0.007 local terms energy: -80.258955 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -13.301 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -19.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -190.504061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.504061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.504061 (E_RNA) where: Base-Base interactions energy: -120.338 where: short stacking energy: -58.533 Base-Backbone interact. energy: -0.262 local terms energy: -69.904458 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -14.428 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -14.385 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: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -158.636647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.636647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.636647 (E_RNA) where: Base-Base interactions energy: -89.062 where: short stacking energy: -55.935 Base-Backbone interact. energy: -0.144 local terms energy: -69.430454 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -13.208 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -10.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -179.509697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.509697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.509697 (E_RNA) where: Base-Base interactions energy: -109.148 where: short stacking energy: -55.661 Base-Backbone interact. energy: -0.116 local terms energy: -70.245534 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -13.474 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -13.214 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: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -100.052053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.052053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.052053 (E_RNA) where: Base-Base interactions energy: -41.126 where: short stacking energy: -38.516 Base-Backbone interact. energy: -0.279 local terms energy: -58.647695 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -2.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -142.164451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.164451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.164451 (E_RNA) where: Base-Base interactions energy: -92.094 where: short stacking energy: -39.458 Base-Backbone interact. energy: -1.105 local terms energy: -48.965154 where: bonds (distance) C4'-P energy: -8.940 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -11.834 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -4.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -88.715274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.715274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.715274 (E_RNA) where: Base-Base interactions energy: -44.421 where: short stacking energy: -17.306 Base-Backbone interact. energy: -0.088 local terms energy: -44.206077 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -5.629 flat angles P-C4'-P energy: -4.907 tors. eta vs tors. theta energy: -4.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -89.864504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.864504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.864504 (E_RNA) where: Base-Base interactions energy: -48.545 where: short stacking energy: -26.539 Base-Backbone interact. energy: -0.404 local terms energy: -40.914590 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -8.391 flat angles C4'-P-C4' energy: -9.514 flat angles P-C4'-P energy: -9.357 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: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -81.923324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.923324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.923324 (E_RNA) where: Base-Base interactions energy: -29.908 where: short stacking energy: -27.820 Base-Backbone interact. energy: -0.206 local terms energy: -51.809097 where: bonds (distance) C4'-P energy: -9.896 bonds (distance) P-C4' energy: -12.058 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -4.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -211.548714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.548714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.548714 (E_RNA) where: Base-Base interactions energy: -137.543 where: short stacking energy: -66.647 Base-Backbone interact. energy: 5.936 local terms energy: -79.941395 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -19.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -195.221704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.221704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.221704 (E_RNA) where: Base-Base interactions energy: -125.051 where: short stacking energy: -61.735 Base-Backbone interact. energy: 0.553 local terms energy: -70.724435 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -11.646 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -17.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -178.299467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.299467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.299467 (E_RNA) where: Base-Base interactions energy: -116.898 where: short stacking energy: -48.151 Base-Backbone interact. energy: 0.587 local terms energy: -61.988810 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -7.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -188.090757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.090757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.090757 (E_RNA) where: Base-Base interactions energy: -118.036 where: short stacking energy: -59.005 Base-Backbone interact. energy: -0.129 local terms energy: -69.925353 where: bonds (distance) C4'-P energy: -7.918 bonds (distance) P-C4' energy: -13.744 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -16.994 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: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -158.750574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.750574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.750574 (E_RNA) where: Base-Base interactions energy: -92.785 where: short stacking energy: -46.748 Base-Backbone interact. energy: -0.275 local terms energy: -65.690929 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -13.424 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -11.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -163.751998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.751998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.751998 (E_RNA) where: Base-Base interactions energy: -102.690 where: short stacking energy: -45.402 Base-Backbone interact. energy: -0.168 local terms energy: -60.894543 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -11.506 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -8.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -94.134391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.134391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.134391 (E_RNA) where: Base-Base interactions energy: -40.430 where: short stacking energy: -31.502 Base-Backbone interact. energy: -0.019 local terms energy: -53.685786 where: bonds (distance) C4'-P energy: -11.826 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -12.121 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -5.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -85.846803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.846803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.846803 (E_RNA) where: Base-Base interactions energy: -38.016 where: short stacking energy: -27.253 Base-Backbone interact. energy: -0.388 local terms energy: -47.442562 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -3.489 tors. eta vs tors. theta energy: -1.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -80.839413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.839413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.839413 (E_RNA) where: Base-Base interactions energy: -42.749 where: short stacking energy: -22.388 Base-Backbone interact. energy: -0.364 local terms energy: -37.726567 where: bonds (distance) C4'-P energy: -6.414 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -11.012 flat angles P-C4'-P energy: -3.542 tors. eta vs tors. theta energy: -2.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -77.024877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.024877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.024877 (E_RNA) where: Base-Base interactions energy: -33.067 where: short stacking energy: -31.193 Base-Backbone interact. energy: -0.057 local terms energy: -43.901468 where: bonds (distance) C4'-P energy: -11.101 bonds (distance) P-C4' energy: -8.679 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -2.106 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: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -222.374246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.374246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.374246 (E_RNA) where: Base-Base interactions energy: -147.568 where: short stacking energy: -72.620 Base-Backbone interact. energy: 1.211 local terms energy: -76.016788 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -12.240 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -17.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -205.170159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.170159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.170159 (E_RNA) where: Base-Base interactions energy: -125.966 where: short stacking energy: -66.413 Base-Backbone interact. energy: -0.008 local terms energy: -79.195919 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -19.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -204.603252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.603252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.603252 (E_RNA) where: Base-Base interactions energy: -127.147 where: short stacking energy: -68.925 Base-Backbone interact. energy: -0.515 local terms energy: -76.940885 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -21.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -184.180698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.180698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.180698 (E_RNA) where: Base-Base interactions energy: -117.574 where: short stacking energy: -57.209 Base-Backbone interact. energy: -0.488 local terms energy: -66.118299 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -11.792 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: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -180.637607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.637607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.637607 (E_RNA) where: Base-Base interactions energy: -116.580 where: short stacking energy: -53.206 Base-Backbone interact. energy: -0.012 local terms energy: -64.045213 where: bonds (distance) C4'-P energy: -8.746 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -13.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -142.531292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.531292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.531292 (E_RNA) where: Base-Base interactions energy: -86.946 where: short stacking energy: -43.054 Base-Backbone interact. energy: -0.015 local terms energy: -55.570534 where: bonds (distance) C4'-P energy: -11.081 bonds (distance) P-C4' energy: -10.513 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -10.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -94.439183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.439183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.439183 (E_RNA) where: Base-Base interactions energy: -41.282 where: short stacking energy: -31.372 Base-Backbone interact. energy: -0.106 local terms energy: -53.051220 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -11.721 flat angles C4'-P-C4' energy: -9.762 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -8.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -90.283378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.283378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.283378 (E_RNA) where: Base-Base interactions energy: -34.498 where: short stacking energy: -33.561 Base-Backbone interact. energy: -0.122 local terms energy: -55.663896 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -3.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -92.644501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.644501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.644501 (E_RNA) where: Base-Base interactions energy: -40.207 where: short stacking energy: -40.207 Base-Backbone interact. energy: -0.121 local terms energy: -52.316829 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -12.957 flat angles P-C4'-P energy: -6.592 tors. eta vs tors. theta energy: -5.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -81.670906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.670906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.670906 (E_RNA) where: Base-Base interactions energy: -33.276 where: short stacking energy: -23.767 Base-Backbone interact. energy: -0.365 local terms energy: -48.029701 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -9.984 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -2.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -209.005679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.005679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.005679 (E_RNA) where: Base-Base interactions energy: -139.725 where: short stacking energy: -64.734 Base-Backbone interact. energy: -0.593 local terms energy: -68.687204 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -12.572 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -16.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -205.166899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.166899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.166899 (E_RNA) where: Base-Base interactions energy: -125.292 where: short stacking energy: -73.597 Base-Backbone interact. energy: -0.081 local terms energy: -79.793765 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -21.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -202.456039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.456039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.456039 (E_RNA) where: Base-Base interactions energy: -131.689 where: short stacking energy: -75.493 Base-Backbone interact. energy: -0.094 local terms energy: -70.673326 where: bonds (distance) C4'-P energy: -10.525 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -11.450 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: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -176.398830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.398830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.398830 (E_RNA) where: Base-Base interactions energy: -104.791 where: short stacking energy: -48.675 Base-Backbone interact. energy: -0.050 local terms energy: -71.558338 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -12.626 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: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -153.056861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.056861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.056861 (E_RNA) where: Base-Base interactions energy: -85.990 where: short stacking energy: -44.560 Base-Backbone interact. energy: -0.826 local terms energy: -66.240423 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -9.703 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: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -147.895037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.895037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.895037 (E_RNA) where: Base-Base interactions energy: -85.928 where: short stacking energy: -56.305 Base-Backbone interact. energy: -0.073 local terms energy: -61.894153 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -12.796 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -12.142 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: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -104.986228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.986228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.986228 (E_RNA) where: Base-Base interactions energy: -47.311 where: short stacking energy: -43.296 Base-Backbone interact. energy: -0.993 local terms energy: -56.682004 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -9.048 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: -9.896 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: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -80.974825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.974825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.974825 (E_RNA) where: Base-Base interactions energy: -28.712 where: short stacking energy: -27.693 Base-Backbone interact. energy: -0.120 local terms energy: -52.143278 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -12.604 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -3.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -76.494601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.494601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.494601 (E_RNA) where: Base-Base interactions energy: -30.202 where: short stacking energy: -29.369 Base-Backbone interact. energy: -0.221 local terms energy: -46.071266 where: bonds (distance) C4'-P energy: -5.180 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -13.598 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -1.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -75.605040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.605040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.605040 (E_RNA) where: Base-Base interactions energy: -27.963 where: short stacking energy: -20.202 Base-Backbone interact. energy: -0.111 local terms energy: -47.531508 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -11.826 flat angles C4'-P-C4' energy: -11.630 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -0.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -207.869202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.869202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.869202 (E_RNA) where: Base-Base interactions energy: -126.553 where: short stacking energy: -69.786 Base-Backbone interact. energy: -0.000 local terms energy: -81.315633 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -21.590 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: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -203.830690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.830690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.830690 (E_RNA) where: Base-Base interactions energy: -135.255 where: short stacking energy: -54.581 Base-Backbone interact. energy: 0.087 local terms energy: -68.663217 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -13.435 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -13.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -203.454030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.454030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.454030 (E_RNA) where: Base-Base interactions energy: -126.317 where: short stacking energy: -63.628 Base-Backbone interact. energy: -0.733 local terms energy: -76.403542 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -20.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -194.883422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.883422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.883422 (E_RNA) where: Base-Base interactions energy: -119.791 where: short stacking energy: -59.822 Base-Backbone interact. energy: -1.256 local terms energy: -73.836387 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -19.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -158.550320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.550320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.550320 (E_RNA) where: Base-Base interactions energy: -96.654 where: short stacking energy: -55.048 Base-Backbone interact. energy: -0.059 local terms energy: -61.837746 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -7.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -127.777828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.777828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.777828 (E_RNA) where: Base-Base interactions energy: -72.020 where: short stacking energy: -42.662 Base-Backbone interact. energy: -0.166 local terms energy: -55.591874 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -5.213 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -12.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -100.219643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.219643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.219643 (E_RNA) where: Base-Base interactions energy: -45.403 where: short stacking energy: -24.898 Base-Backbone interact. energy: -0.079 local terms energy: -54.737984 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -8.188 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: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -95.158756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.158756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.158756 (E_RNA) where: Base-Base interactions energy: -42.561 where: short stacking energy: -35.296 Base-Backbone interact. energy: -0.235 local terms energy: -52.362396 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -6.284 tors. eta vs tors. theta energy: -4.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -89.505647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.505647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.505647 (E_RNA) where: Base-Base interactions energy: -33.374 where: short stacking energy: -28.980 Base-Backbone interact. energy: -0.421 local terms energy: -55.711036 where: bonds (distance) C4'-P energy: -5.810 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -4.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -89.821955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.821955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.821955 (E_RNA) where: Base-Base interactions energy: -39.641 where: short stacking energy: -34.110 Base-Backbone interact. energy: -0.030 local terms energy: -50.151350 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -11.818 flat angles C4'-P-C4' energy: -9.671 flat angles P-C4'-P energy: -6.372 tors. eta vs tors. theta energy: -7.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -202.250577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.250577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.250577 (E_RNA) where: Base-Base interactions energy: -122.610 where: short stacking energy: -76.142 Base-Backbone interact. energy: -0.007 local terms energy: -79.633522 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -19.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -208.790892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.790892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.790892 (E_RNA) where: Base-Base interactions energy: -134.617 where: short stacking energy: -60.674 Base-Backbone interact. energy: -0.336 local terms energy: -73.838193 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -15.654 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: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -205.000637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.000637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.000637 (E_RNA) where: Base-Base interactions energy: -134.230 where: short stacking energy: -66.446 Base-Backbone interact. energy: -0.243 local terms energy: -70.527880 where: bonds (distance) C4'-P energy: -8.832 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -17.433 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: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -195.518737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.518737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.518737 (E_RNA) where: Base-Base interactions energy: -128.301 where: short stacking energy: -57.484 Base-Backbone interact. energy: 0.469 local terms energy: -67.686934 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -13.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -166.576240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.576240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.576240 (E_RNA) where: Base-Base interactions energy: -101.953 where: short stacking energy: -57.415 Base-Backbone interact. energy: -0.044 local terms energy: -64.578688 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -13.418 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -14.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -98.456901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.456901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.456901 (E_RNA) where: Base-Base interactions energy: -45.885 where: short stacking energy: -41.008 Base-Backbone interact. energy: -0.092 local terms energy: -52.480264 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -13.218 flat angles C4'-P-C4' energy: -8.116 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -6.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -86.327698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.327698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.327698 (E_RNA) where: Base-Base interactions energy: -39.669 where: short stacking energy: -33.063 Base-Backbone interact. energy: -0.940 local terms energy: -45.718183 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -12.374 flat angles P-C4'-P energy: -2.831 tors. eta vs tors. theta energy: -0.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -82.029151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.029151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.029151 (E_RNA) where: Base-Base interactions energy: -31.350 where: short stacking energy: -29.822 Base-Backbone interact. energy: -0.039 local terms energy: -50.640546 where: bonds (distance) C4'-P energy: -10.572 bonds (distance) P-C4' energy: -10.486 flat angles C4'-P-C4' energy: -11.958 flat angles P-C4'-P energy: -6.442 tors. eta vs tors. theta energy: -11.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -82.890731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.890731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.890731 (E_RNA) where: Base-Base interactions energy: -38.985 where: short stacking energy: -15.384 Base-Backbone interact. energy: -0.557 local terms energy: -43.348830 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -7.732 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -0.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -78.167386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.167386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.167386 (E_RNA) where: Base-Base interactions energy: -29.441 where: short stacking energy: -27.550 Base-Backbone interact. energy: -0.084 local terms energy: -48.641744 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -11.696 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: 0.278 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: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -208.422814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.422814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.422814 (E_RNA) where: Base-Base interactions energy: -138.793 where: short stacking energy: -60.838 Base-Backbone interact. energy: -0.238 local terms energy: -69.391103 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -14.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -196.273275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.273275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.273275 (E_RNA) where: Base-Base interactions energy: -125.844 where: short stacking energy: -60.970 Base-Backbone interact. energy: -0.602 local terms energy: -69.827508 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -14.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -201.781634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.781634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.781634 (E_RNA) where: Base-Base interactions energy: -133.504 where: short stacking energy: -60.594 Base-Backbone interact. energy: -0.209 local terms energy: -68.068340 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -16.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -193.264745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.264745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.264745 (E_RNA) where: Base-Base interactions energy: -124.223 where: short stacking energy: -61.564 Base-Backbone interact. energy: -0.348 local terms energy: -68.692967 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -12.720 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -17.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -157.516708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.516708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.516708 (E_RNA) where: Base-Base interactions energy: -102.204 where: short stacking energy: -46.921 Base-Backbone interact. energy: 0.696 local terms energy: -56.008686 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -3.189 tors. eta vs tors. theta energy: -10.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -110.132788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.132788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.132788 (E_RNA) where: Base-Base interactions energy: -53.757 where: short stacking energy: -50.435 Base-Backbone interact. energy: -0.194 local terms energy: -56.181872 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -10.886 flat angles C4'-P-C4' energy: -12.621 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -6.656 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: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -83.299607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.299607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.299607 (E_RNA) where: Base-Base interactions energy: -26.433 where: short stacking energy: -26.433 Base-Backbone interact. energy: -0.036 local terms energy: -56.830113 where: bonds (distance) C4'-P energy: -10.059 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -6.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -88.140486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.140486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.140486 (E_RNA) where: Base-Base interactions energy: -45.964 where: short stacking energy: -27.656 Base-Backbone interact. energy: 0.368 local terms energy: -42.544469 where: bonds (distance) C4'-P energy: -9.570 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -3.732 tors. eta vs tors. theta energy: -0.151 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: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -102.676353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.676353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.676353 (E_RNA) where: Base-Base interactions energy: -41.899 where: short stacking energy: -20.218 Base-Backbone interact. energy: -0.540 local terms energy: -60.236959 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -3.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -72.444898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.444898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.444898 (E_RNA) where: Base-Base interactions energy: -37.024 where: short stacking energy: -26.437 Base-Backbone interact. energy: -0.175 local terms energy: -35.245310 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -10.632 flat angles C4'-P-C4' energy: -8.728 flat angles P-C4'-P energy: -0.357 tors. eta vs tors. theta energy: -2.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -205.131510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.131510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.131510 (E_RNA) where: Base-Base interactions energy: -139.106 where: short stacking energy: -60.946 Base-Backbone interact. energy: -2.033 local terms energy: -63.992211 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -12.706 flat angles P-C4'-P energy: -6.208 tors. eta vs tors. theta energy: -17.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -199.538075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.538075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.538075 (E_RNA) where: Base-Base interactions energy: -133.558 where: short stacking energy: -59.051 Base-Backbone interact. energy: -0.283 local terms energy: -65.697435 where: bonds (distance) C4'-P energy: -10.224 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -16.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -210.578428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.578428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.578428 (E_RNA) where: Base-Base interactions energy: -133.419 where: short stacking energy: -67.993 Base-Backbone interact. energy: 0.885 local terms energy: -78.044455 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -19.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -189.191231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.191231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.191231 (E_RNA) where: Base-Base interactions energy: -123.613 where: short stacking energy: -59.942 Base-Backbone interact. energy: -0.793 local terms energy: -64.785242 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -11.244 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -14.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -174.847648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.847648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.847648 (E_RNA) where: Base-Base interactions energy: -100.599 where: short stacking energy: -56.767 Base-Backbone interact. energy: -0.808 local terms energy: -73.440887 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -19.639 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: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -112.208623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.208623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.208623 (E_RNA) where: Base-Base interactions energy: -48.399 where: short stacking energy: -41.563 Base-Backbone interact. energy: -0.038 local terms energy: -63.771629 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -6.418 tors. eta vs tors. theta energy: -14.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -82.849263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.849263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.849263 (E_RNA) where: Base-Base interactions energy: -38.622 where: short stacking energy: -28.805 Base-Backbone interact. energy: -0.265 local terms energy: -43.961969 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -8.155 flat angles P-C4'-P energy: -2.571 tors. eta vs tors. theta energy: -2.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -93.190532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.190532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.190532 (E_RNA) where: Base-Base interactions energy: -41.120 where: short stacking energy: -36.276 Base-Backbone interact. energy: -0.355 local terms energy: -51.715802 where: bonds (distance) C4'-P energy: -12.413 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -12.394 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -2.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -114.842637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.842637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.842637 (E_RNA) where: Base-Base interactions energy: -59.069 where: short stacking energy: -39.489 Base-Backbone interact. energy: -0.188 local terms energy: -55.585772 where: bonds (distance) C4'-P energy: -11.495 bonds (distance) P-C4' energy: -14.432 flat angles C4'-P-C4' energy: -11.635 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -9.489 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: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -100.151153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.151153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.151153 (E_RNA) where: Base-Base interactions energy: -51.328 where: short stacking energy: -40.451 Base-Backbone interact. energy: 3.222 local terms energy: -52.044466 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -9.765 flat angles C4'-P-C4' energy: -8.063 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -6.715 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: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -215.774253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.774253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.774253 (E_RNA) where: Base-Base interactions energy: -135.553 where: short stacking energy: -74.539 Base-Backbone interact. energy: -0.629 local terms energy: -79.591913 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -13.964 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -21.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -202.809905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.809905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.809905 (E_RNA) where: Base-Base interactions energy: -132.450 where: short stacking energy: -56.712 Base-Backbone interact. energy: -0.167 local terms energy: -70.192874 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -7.163 tors. eta vs tors. theta energy: -16.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -195.545361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.545361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.545361 (E_RNA) where: Base-Base interactions energy: -123.383 where: short stacking energy: -48.532 Base-Backbone interact. energy: -0.348 local terms energy: -71.813828 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -12.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -203.173127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.173127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.173127 (E_RNA) where: Base-Base interactions energy: -126.030 where: short stacking energy: -59.084 Base-Backbone interact. energy: -0.485 local terms energy: -76.657798 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -20.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -185.515891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.515891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.515891 (E_RNA) where: Base-Base interactions energy: -117.346 where: short stacking energy: -63.721 Base-Backbone interact. energy: -0.103 local terms energy: -68.067184 where: bonds (distance) C4'-P energy: -10.952 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -18.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -102.264274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.264274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.264274 (E_RNA) where: Base-Base interactions energy: -44.180 where: short stacking energy: -29.348 Base-Backbone interact. energy: -0.161 local terms energy: -57.923285 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -4.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -94.642917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.642917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.642917 (E_RNA) where: Base-Base interactions energy: -41.820 where: short stacking energy: -34.411 Base-Backbone interact. energy: 0.647 local terms energy: -53.469909 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -11.267 flat angles P-C4'-P energy: -4.636 tors. eta vs tors. theta energy: -7.589 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: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -100.048610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.048610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.048610 (E_RNA) where: Base-Base interactions energy: -41.300 where: short stacking energy: -37.288 Base-Backbone interact. energy: -0.172 local terms energy: -58.577185 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -9.947 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -7.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -84.507215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.507215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.507215 (E_RNA) where: Base-Base interactions energy: -39.762 where: short stacking energy: -32.435 Base-Backbone interact. energy: -0.273 local terms energy: -44.472531 where: bonds (distance) C4'-P energy: -9.032 bonds (distance) P-C4' energy: -11.672 flat angles C4'-P-C4' energy: -11.720 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -4.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -76.570686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.570686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.570686 (E_RNA) where: Base-Base interactions energy: -35.408 where: short stacking energy: -25.438 Base-Backbone interact. energy: -0.303 local terms energy: -40.859707 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -11.213 flat angles C4'-P-C4' energy: -13.384 flat angles P-C4'-P energy: -1.070 tors. eta vs tors. theta energy: -1.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -207.129733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.129733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.129733 (E_RNA) where: Base-Base interactions energy: -133.465 where: short stacking energy: -69.954 Base-Backbone interact. energy: -0.046 local terms energy: -73.618784 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -14.301 flat angles C4'-P-C4' energy: -12.389 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -18.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -199.809977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.809977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.809977 (E_RNA) where: Base-Base interactions energy: -128.442 where: short stacking energy: -64.119 Base-Backbone interact. energy: -0.040 local terms energy: -71.328140 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -16.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -203.223830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.223830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.223830 (E_RNA) where: Base-Base interactions energy: -126.111 where: short stacking energy: -62.501 Base-Backbone interact. energy: -0.570 local terms energy: -76.543314 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -184.922669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.922669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.922669 (E_RNA) where: Base-Base interactions energy: -112.496 where: short stacking energy: -65.975 Base-Backbone interact. energy: -0.230 local terms energy: -72.196226 where: bonds (distance) C4'-P energy: -10.772 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -17.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -193.653434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.653434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.653434 (E_RNA) where: Base-Base interactions energy: -120.727 where: short stacking energy: -63.051 Base-Backbone interact. energy: 0.351 local terms energy: -73.278042 where: bonds (distance) C4'-P energy: -11.262 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -158.567118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.567118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.567118 (E_RNA) where: Base-Base interactions energy: -93.350 where: short stacking energy: -49.034 Base-Backbone interact. energy: -0.171 local terms energy: -65.046900 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -14.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -89.403764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.403764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.403764 (E_RNA) where: Base-Base interactions energy: -33.619 where: short stacking energy: -29.902 Base-Backbone interact. energy: -0.051 local terms energy: -55.733877 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -11.166 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -6.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -89.058435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.058435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.058435 (E_RNA) where: Base-Base interactions energy: -35.747 where: short stacking energy: -29.298 Base-Backbone interact. energy: -0.157 local terms energy: -53.154422 where: bonds (distance) C4'-P energy: -8.861 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -10.844 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -7.225 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: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -87.347671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.347671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.347671 (E_RNA) where: Base-Base interactions energy: -32.770 where: short stacking energy: -31.578 Base-Backbone interact. energy: -0.041 local terms energy: -54.536529 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -12.600 flat angles C4'-P-C4' energy: -11.536 flat angles P-C4'-P energy: -5.731 tors. eta vs tors. theta energy: -9.992 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: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -88.103802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.103802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.103802 (E_RNA) where: Base-Base interactions energy: -37.808 where: short stacking energy: -18.643 Base-Backbone interact. energy: -0.282 local terms energy: -50.013142 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -14.035 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: 1.927 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: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -214.099688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.099688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.099688 (E_RNA) where: Base-Base interactions energy: -138.144 where: short stacking energy: -66.302 Base-Backbone interact. energy: -0.171 local terms energy: -75.784672 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -18.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -205.245708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.245708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.245708 (E_RNA) where: Base-Base interactions energy: -125.967 where: short stacking energy: -65.346 Base-Backbone interact. energy: -0.003 local terms energy: -79.274885 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -17.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -210.115731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.115731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.115731 (E_RNA) where: Base-Base interactions energy: -142.812 where: short stacking energy: -56.332 Base-Backbone interact. energy: -0.814 local terms energy: -66.489711 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -14.221 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -12.841 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: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -177.441612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.441612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.441612 (E_RNA) where: Base-Base interactions energy: -104.499 where: short stacking energy: -55.171 Base-Backbone interact. energy: -0.001 local terms energy: -72.942157 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -17.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -185.323073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.323073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.323073 (E_RNA) where: Base-Base interactions energy: -115.762 where: short stacking energy: -50.888 Base-Backbone interact. energy: -0.995 local terms energy: -68.565754 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -12.220 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -7.464 tors. eta vs tors. theta energy: -17.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -147.400703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.400703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.400703 (E_RNA) where: Base-Base interactions energy: -87.004 where: short stacking energy: -38.963 Base-Backbone interact. energy: -0.718 local terms energy: -59.678641 where: bonds (distance) C4'-P energy: -10.880 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -5.505 tors. eta vs tors. theta energy: -10.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -99.006785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.006785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.006785 (E_RNA) where: Base-Base interactions energy: -45.821 where: short stacking energy: -29.552 Base-Backbone interact. energy: -0.808 local terms energy: -52.377904 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -10.047 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -4.145 tors. eta vs tors. theta energy: -6.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -95.966947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.966947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.966947 (E_RNA) where: Base-Base interactions energy: -36.103 where: short stacking energy: -36.103 Base-Backbone interact. energy: -0.138 local terms energy: -59.725679 where: bonds (distance) C4'-P energy: -12.191 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -10.688 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -10.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -85.089756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.089756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.089756 (E_RNA) where: Base-Base interactions energy: -38.094 where: short stacking energy: -24.669 Base-Backbone interact. energy: 0.207 local terms energy: -47.202274 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -10.774 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: 0.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -75.828292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.828292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.828292 (E_RNA) where: Base-Base interactions energy: -30.191 where: short stacking energy: -23.192 Base-Backbone interact. energy: -0.400 local terms energy: -45.237904 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -9.661 flat angles P-C4'-P energy: -0.914 tors. eta vs tors. theta energy: -4.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -212.477841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.477841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.477841 (E_RNA) where: Base-Base interactions energy: -133.790 where: short stacking energy: -67.331 Base-Backbone interact. energy: -0.834 local terms energy: -77.853345 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -18.120 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: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -207.715120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.715120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.715120 (E_RNA) where: Base-Base interactions energy: -132.275 where: short stacking energy: -69.895 Base-Backbone interact. energy: -0.561 local terms energy: -74.878576 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -19.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -210.946311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.946311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.946311 (E_RNA) where: Base-Base interactions energy: -140.913 where: short stacking energy: -55.140 Base-Backbone interact. energy: -0.501 local terms energy: -69.531793 where: bonds (distance) C4'-P energy: -11.958 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -13.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -191.573120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.573120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.573120 (E_RNA) where: Base-Base interactions energy: -123.090 where: short stacking energy: -61.797 Base-Backbone interact. energy: -0.086 local terms energy: -68.397403 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -17.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -172.214773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.214773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.214773 (E_RNA) where: Base-Base interactions energy: -102.499 where: short stacking energy: -52.038 Base-Backbone interact. energy: -0.014 local terms energy: -69.701650 where: bonds (distance) C4'-P energy: -11.331 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -14.579 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: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -97.027262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.027262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.027262 (E_RNA) where: Base-Base interactions energy: -32.016 where: short stacking energy: -30.434 Base-Backbone interact. energy: -0.051 local terms energy: -64.960362 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -8.030 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: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -145.109882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.109882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.109882 (E_RNA) where: Base-Base interactions energy: -86.029 where: short stacking energy: -51.308 Base-Backbone interact. energy: -0.327 local terms energy: -58.753594 where: bonds (distance) C4'-P energy: -10.046 bonds (distance) P-C4' energy: -11.927 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -13.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -88.789809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.789809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.789809 (E_RNA) where: Base-Base interactions energy: -43.816 where: short stacking energy: -37.605 Base-Backbone interact. energy: -0.098 local terms energy: -44.875493 where: bonds (distance) C4'-P energy: -10.604 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -11.644 flat angles P-C4'-P energy: -2.173 tors. eta vs tors. theta energy: -4.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -92.421135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.421135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.421135 (E_RNA) where: Base-Base interactions energy: -34.341 where: short stacking energy: -28.600 Base-Backbone interact. energy: -0.078 local terms energy: -58.001347 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -12.215 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -3.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -79.536220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.536220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.536220 (E_RNA) where: Base-Base interactions energy: -31.671 where: short stacking energy: -30.439 Base-Backbone interact. energy: -0.188 local terms energy: -47.676779 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -9.731 flat angles P-C4'-P energy: -7.677 tors. eta vs tors. theta energy: -3.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -213.297033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.297033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.297033 (E_RNA) where: Base-Base interactions energy: -132.243 where: short stacking energy: -65.040 Base-Backbone interact. energy: -0.040 local terms energy: -81.013486 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -22.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -213.777614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.777614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.777614 (E_RNA) where: Base-Base interactions energy: -140.195 where: short stacking energy: -68.656 Base-Backbone interact. energy: -0.152 local terms energy: -73.430643 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -17.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -192.901496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.901496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.901496 (E_RNA) where: Base-Base interactions energy: -121.714 where: short stacking energy: -59.401 Base-Backbone interact. energy: -0.266 local terms energy: -70.921244 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -14.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -205.287306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.287306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.287306 (E_RNA) where: Base-Base interactions energy: -136.733 where: short stacking energy: -66.667 Base-Backbone interact. energy: -0.079 local terms energy: -68.475988 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -12.291 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -19.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -167.029027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.029027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.029027 (E_RNA) where: Base-Base interactions energy: -101.439 where: short stacking energy: -52.308 Base-Backbone interact. energy: -0.005 local terms energy: -65.584178 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -12.567 flat angles P-C4'-P energy: -6.172 tors. eta vs tors. theta energy: -17.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -92.539870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.539870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.539870 (E_RNA) where: Base-Base interactions energy: -42.887 where: short stacking energy: -42.887 Base-Backbone interact. energy: -0.134 local terms energy: -49.518986 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -12.616 flat angles P-C4'-P energy: -1.633 tors. eta vs tors. theta energy: -7.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -146.033509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.033509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.033509 (E_RNA) where: Base-Base interactions energy: -83.217 where: short stacking energy: -45.680 Base-Backbone interact. energy: -0.107 local terms energy: -62.709230 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -12.504 flat angles P-C4'-P energy: -6.574 tors. eta vs tors. theta energy: -12.939 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: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -99.905890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.905890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.905890 (E_RNA) where: Base-Base interactions energy: -39.806 where: short stacking energy: -39.806 Base-Backbone interact. energy: -0.001 local terms energy: -60.099430 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -7.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -86.011658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.011658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.011658 (E_RNA) where: Base-Base interactions energy: -40.419 where: short stacking energy: -16.681 Base-Backbone interact. energy: 1.155 local terms energy: -46.747189 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -7.279 tors. eta vs tors. theta energy: 4.111 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: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -81.783322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.783322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.783322 (E_RNA) where: Base-Base interactions energy: -32.695 where: short stacking energy: -32.695 Base-Backbone interact. energy: -0.154 local terms energy: -48.934473 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -10.651 flat angles C4'-P-C4' energy: -9.763 flat angles P-C4'-P energy: -5.672 tors. eta vs tors. theta energy: -8.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -215.579819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.579819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.579819 (E_RNA) where: Base-Base interactions energy: -139.808 where: short stacking energy: -73.554 Base-Backbone interact. energy: -0.055 local terms energy: -75.716761 where: bonds (distance) C4'-P energy: -9.934 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -21.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -211.735119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.735119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.735119 (E_RNA) where: Base-Base interactions energy: -138.338 where: short stacking energy: -71.538 Base-Backbone interact. energy: -1.218 local terms energy: -72.179732 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -11.805 flat angles C4'-P-C4' energy: -12.903 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -20.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -191.423308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.423308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.423308 (E_RNA) where: Base-Base interactions energy: -120.743 where: short stacking energy: -52.578 Base-Backbone interact. energy: -0.025 local terms energy: -70.655086 where: bonds (distance) C4'-P energy: -11.742 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -17.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -201.559705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.559705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.559705 (E_RNA) where: Base-Base interactions energy: -130.052 where: short stacking energy: -66.218 Base-Backbone interact. energy: -1.045 local terms energy: -70.462483 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -12.602 flat angles C4'-P-C4' energy: -13.194 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -19.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -173.995255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.995255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.995255 (E_RNA) where: Base-Base interactions energy: -109.220 where: short stacking energy: -54.938 Base-Backbone interact. energy: -0.032 local terms energy: -64.743230 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -11.398 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -13.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -146.904783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.904783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.904783 (E_RNA) where: Base-Base interactions energy: -90.410 where: short stacking energy: -38.777 Base-Backbone interact. energy: -0.585 local terms energy: -55.910090 where: bonds (distance) C4'-P energy: -10.932 bonds (distance) P-C4' energy: -9.407 flat angles C4'-P-C4' energy: -11.834 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -13.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -90.093289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.093289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.093289 (E_RNA) where: Base-Base interactions energy: -41.612 where: short stacking energy: -30.384 Base-Backbone interact. energy: 0.150 local terms energy: -48.630906 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -10.875 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -7.388 tors. eta vs tors. theta energy: -0.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -86.082318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.082318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.082318 (E_RNA) where: Base-Base interactions energy: -34.236 where: short stacking energy: -29.790 Base-Backbone interact. energy: -0.090 local terms energy: -51.756809 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -14.462 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -2.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -88.733599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.733599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.733599 (E_RNA) where: Base-Base interactions energy: -31.811 where: short stacking energy: -31.811 Base-Backbone interact. energy: -0.002 local terms energy: -56.920581 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -11.765 flat angles P-C4'-P energy: -2.220 tors. eta vs tors. theta energy: -9.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -74.920917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.920917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.920917 (E_RNA) where: Base-Base interactions energy: -32.707 where: short stacking energy: -27.110 Base-Backbone interact. energy: 1.762 local terms energy: -43.975540 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -9.104 flat angles C4'-P-C4' energy: -12.256 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: 0.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -218.953966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.953966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.953966 (E_RNA) where: Base-Base interactions energy: -138.339 where: short stacking energy: -65.782 Base-Backbone interact. energy: -0.290 local terms energy: -80.325016 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -21.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -205.785757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.785757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.785757 (E_RNA) where: Base-Base interactions energy: -134.499 where: short stacking energy: -67.321 Base-Backbone interact. energy: -0.033 local terms energy: -71.254160 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -16.861 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: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -173.574478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.574478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.574478 (E_RNA) where: Base-Base interactions energy: -108.307 where: short stacking energy: -48.693 Base-Backbone interact. energy: -0.405 local terms energy: -64.861785 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -13.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -180.408955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.408955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.408955 (E_RNA) where: Base-Base interactions energy: -115.661 where: short stacking energy: -59.384 Base-Backbone interact. energy: -0.033 local terms energy: -64.714565 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -11.322 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -14.839 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: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -161.172021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.172021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.172021 (E_RNA) where: Base-Base interactions energy: -92.088 where: short stacking energy: -50.699 Base-Backbone interact. energy: -0.225 local terms energy: -68.858795 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -18.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -165.244138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.244138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.244138 (E_RNA) where: Base-Base interactions energy: -102.685 where: short stacking energy: -52.443 Base-Backbone interact. energy: -0.087 local terms energy: -62.471362 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -12.368 flat angles C4'-P-C4' energy: -11.461 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -15.092 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: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -97.413437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.413437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.413437 (E_RNA) where: Base-Base interactions energy: -44.080 where: short stacking energy: -40.376 Base-Backbone interact. energy: -0.164 local terms energy: -53.169634 where: bonds (distance) C4'-P energy: -11.018 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -11.716 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -4.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -100.361012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.361012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.361012 (E_RNA) where: Base-Base interactions energy: -44.162 where: short stacking energy: -44.162 Base-Backbone interact. energy: 0.762 local terms energy: -56.960978 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -6.308 tors. eta vs tors. theta energy: -5.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -79.493920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.493920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.493920 (E_RNA) where: Base-Base interactions energy: -28.143 where: short stacking energy: -23.598 Base-Backbone interact. energy: -0.218 local terms energy: -51.133258 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -11.796 flat angles P-C4'-P energy: -3.129 tors. eta vs tors. theta energy: -3.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -78.021556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.021556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.021556 (E_RNA) where: Base-Base interactions energy: -24.405 where: short stacking energy: -24.405 Base-Backbone interact. energy: -0.011 local terms energy: -53.605096 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -11.061 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -9.346 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: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -223.590734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.590734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.590734 (E_RNA) where: Base-Base interactions energy: -143.376 where: short stacking energy: -68.570 Base-Backbone interact. energy: -0.047 local terms energy: -80.167874 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -13.431 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -21.675 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: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -213.257435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.257435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.257435 (E_RNA) where: Base-Base interactions energy: -133.806 where: short stacking energy: -68.242 Base-Backbone interact. energy: -0.020 local terms energy: -79.431042 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -18.605 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: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -169.859257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.859257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.859257 (E_RNA) where: Base-Base interactions energy: -105.128 where: short stacking energy: -53.455 Base-Backbone interact. energy: -0.053 local terms energy: -64.678965 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -13.659 flat angles C4'-P-C4' energy: -10.809 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -13.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -156.803137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.803137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.803137 (E_RNA) where: Base-Base interactions energy: -92.848 where: short stacking energy: -55.615 Base-Backbone interact. energy: -0.014 local terms energy: -63.941413 where: bonds (distance) C4'-P energy: -12.907 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: -14.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -174.947358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.947358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.947358 (E_RNA) where: Base-Base interactions energy: -108.808 where: short stacking energy: -52.980 Base-Backbone interact. energy: -0.164 local terms energy: -65.975377 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -12.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -160.016045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.016045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.016045 (E_RNA) where: Base-Base interactions energy: -95.907 where: short stacking energy: -40.541 Base-Backbone interact. energy: -0.147 local terms energy: -63.961880 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -10.527 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -10.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -91.939453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.939453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.939453 (E_RNA) where: Base-Base interactions energy: -35.738 where: short stacking energy: -31.056 Base-Backbone interact. energy: -0.347 local terms energy: -55.854024 where: bonds (distance) C4'-P energy: -9.187 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -7.437 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: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -83.454777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.454777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.454777 (E_RNA) where: Base-Base interactions energy: -34.880 where: short stacking energy: -32.929 Base-Backbone interact. energy: 0.542 local terms energy: -49.117068 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -10.829 flat angles P-C4'-P energy: -5.038 tors. eta vs tors. theta energy: -5.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -102.441038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.441038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.441038 (E_RNA) where: Base-Base interactions energy: -58.486 where: short stacking energy: -23.411 Base-Backbone interact. energy: -0.235 local terms energy: -43.719389 where: bonds (distance) C4'-P energy: -11.631 bonds (distance) P-C4' energy: -12.036 flat angles C4'-P-C4' energy: -14.444 flat angles P-C4'-P energy: -8.292 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: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -76.766847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.766847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.766847 (E_RNA) where: Base-Base interactions energy: -27.693 where: short stacking energy: -25.447 Base-Backbone interact. energy: -0.268 local terms energy: -48.806465 where: bonds (distance) C4'-P energy: -10.550 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -12.509 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -3.603 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: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -210.621237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.621237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.621237 (E_RNA) where: Base-Base interactions energy: -133.452 where: short stacking energy: -61.865 Base-Backbone interact. energy: -0.634 local terms energy: -76.534602 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -18.490 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: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -207.633040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.633040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.633040 (E_RNA) where: Base-Base interactions energy: -131.796 where: short stacking energy: -66.900 Base-Backbone interact. energy: -0.311 local terms energy: -75.525940 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -19.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -190.537790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.537790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.537790 (E_RNA) where: Base-Base interactions energy: -120.110 where: short stacking energy: -56.555 Base-Backbone interact. energy: -0.003 local terms energy: -70.424458 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -11.733 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -15.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -169.001134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.001134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.001134 (E_RNA) where: Base-Base interactions energy: -101.078 where: short stacking energy: -59.592 Base-Backbone interact. energy: -0.330 local terms energy: -67.593539 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -7.879 tors. eta vs tors. theta energy: -12.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -171.206039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.206039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.206039 (E_RNA) where: Base-Base interactions energy: -105.980 where: short stacking energy: -58.215 Base-Backbone interact. energy: 1.652 local terms energy: -66.878200 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -5.190 tors. eta vs tors. theta energy: -13.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -175.000790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.000790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.000790 (E_RNA) where: Base-Base interactions energy: -104.803 where: short stacking energy: -60.121 Base-Backbone interact. energy: -0.007 local terms energy: -70.190334 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -17.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -101.769661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.769661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.769661 (E_RNA) where: Base-Base interactions energy: -44.780 where: short stacking energy: -43.706 Base-Backbone interact. energy: -0.173 local terms energy: -56.817264 where: bonds (distance) C4'-P energy: -8.003 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -8.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -92.233325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.233325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.233325 (E_RNA) where: Base-Base interactions energy: -33.616 where: short stacking energy: -33.616 Base-Backbone interact. energy: -0.113 local terms energy: -58.504991 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -11.774 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -9.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -100.179625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.179625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.179625 (E_RNA) where: Base-Base interactions energy: -34.934 where: short stacking energy: -30.751 Base-Backbone interact. energy: 0.101 local terms energy: -65.347016 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -5.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -80.623541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.623541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.623541 (E_RNA) where: Base-Base interactions energy: -34.318 where: short stacking energy: -30.206 Base-Backbone interact. energy: -0.211 local terms energy: -46.094361 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -11.854 flat angles C4'-P-C4' energy: -8.508 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -3.628 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: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -217.489054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.489054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.489054 (E_RNA) where: Base-Base interactions energy: -139.917 where: short stacking energy: -72.046 Base-Backbone interact. energy: -0.349 local terms energy: -77.222899 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -22.569 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: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -200.819445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.819445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.819445 (E_RNA) where: Base-Base interactions energy: -123.116 where: short stacking energy: -65.614 Base-Backbone interact. energy: -0.440 local terms energy: -77.263512 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -17.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -215.418076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.418076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.418076 (E_RNA) where: Base-Base interactions energy: -138.391 where: short stacking energy: -73.507 Base-Backbone interact. energy: -0.124 local terms energy: -76.903391 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -20.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -165.296919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.296919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.296919 (E_RNA) where: Base-Base interactions energy: -101.831 where: short stacking energy: -49.546 Base-Backbone interact. energy: -0.416 local terms energy: -63.049966 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -14.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -153.307545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.307545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.307545 (E_RNA) where: Base-Base interactions energy: -88.715 where: short stacking energy: -59.007 Base-Backbone interact. energy: -0.169 local terms energy: -64.423453 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: -15.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -165.429432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.429432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.429432 (E_RNA) where: Base-Base interactions energy: -100.750 where: short stacking energy: -47.498 Base-Backbone interact. energy: -0.994 local terms energy: -63.685244 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -11.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -105.505133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.505133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.505133 (E_RNA) where: Base-Base interactions energy: -53.271 where: short stacking energy: -24.291 Base-Backbone interact. energy: -0.575 local terms energy: -51.659092 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -12.243 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -8.728 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: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -83.476547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.476547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.476547 (E_RNA) where: Base-Base interactions energy: -35.806 where: short stacking energy: -34.815 Base-Backbone interact. energy: -0.165 local terms energy: -47.504805 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -10.896 flat angles C4'-P-C4' energy: -10.734 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -2.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -91.708370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.708370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.708370 (E_RNA) where: Base-Base interactions energy: -41.232 where: short stacking energy: -41.232 Base-Backbone interact. energy: -0.063 local terms energy: -50.412893 where: bonds (distance) C4'-P energy: -9.623 bonds (distance) P-C4' energy: -13.446 flat angles C4'-P-C4' energy: -10.167 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -7.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -76.331103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.331103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.331103 (E_RNA) where: Base-Base interactions energy: -24.784 where: short stacking energy: -24.784 Base-Backbone interact. energy: 0.097 local terms energy: -51.644588 where: bonds (distance) C4'-P energy: -11.918 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -11.746 flat angles P-C4'-P energy: -6.659 tors. eta vs tors. theta energy: -5.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -203.545396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.545396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.545396 (E_RNA) where: Base-Base interactions energy: -124.558 where: short stacking energy: -75.568 Base-Backbone interact. energy: -0.308 local terms energy: -78.679047 where: bonds (distance) C4'-P energy: -11.810 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -20.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -210.722879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.722879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.722879 (E_RNA) where: Base-Base interactions energy: -131.854 where: short stacking energy: -69.458 Base-Backbone interact. energy: -0.071 local terms energy: -78.797665 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -21.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -195.164319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.164319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.164319 (E_RNA) where: Base-Base interactions energy: -129.159 where: short stacking energy: -57.623 Base-Backbone interact. energy: -0.313 local terms energy: -65.692668 where: bonds (distance) C4'-P energy: -11.607 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -12.433 flat angles P-C4'-P energy: -6.687 tors. eta vs tors. theta energy: -16.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -157.109305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.109305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.109305 (E_RNA) where: Base-Base interactions energy: -102.231 where: short stacking energy: -54.872 Base-Backbone interact. energy: -0.006 local terms energy: -54.871884 where: bonds (distance) C4'-P energy: -10.922 bonds (distance) P-C4' energy: -9.863 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -12.507 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: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -181.923430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.923430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.923430 (E_RNA) where: Base-Base interactions energy: -119.389 where: short stacking energy: -67.826 Base-Backbone interact. energy: -0.012 local terms energy: -62.523227 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -11.708 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -15.628 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: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -159.811536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.811536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.811536 (E_RNA) where: Base-Base interactions energy: -100.718 where: short stacking energy: -46.378 Base-Backbone interact. energy: -1.290 local terms energy: -57.803013 where: bonds (distance) C4'-P energy: -11.209 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -4.062 tors. eta vs tors. theta energy: -15.035 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: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -83.476121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.476121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.476121 (E_RNA) where: Base-Base interactions energy: -38.341 where: short stacking energy: -24.133 Base-Backbone interact. energy: -0.017 local terms energy: -45.117920 where: bonds (distance) C4'-P energy: -10.906 bonds (distance) P-C4' energy: -10.665 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: 1.093 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: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -79.597240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.597240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.597240 (E_RNA) where: Base-Base interactions energy: -29.636 where: short stacking energy: -23.091 Base-Backbone interact. energy: -0.233 local terms energy: -49.728419 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -12.451 flat angles P-C4'-P energy: -6.270 tors. eta vs tors. theta energy: -1.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -79.246001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.246001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.246001 (E_RNA) where: Base-Base interactions energy: -27.787 where: short stacking energy: -19.035 Base-Backbone interact. energy: 1.257 local terms energy: -52.716636 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -12.652 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -7.421 tors. eta vs tors. theta energy: -2.927 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: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -70.280053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.280053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.280053 (E_RNA) where: Base-Base interactions energy: -26.182 where: short stacking energy: -24.868 Base-Backbone interact. energy: 1.825 local terms energy: -45.922957 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -3.327 tors. eta vs tors. theta energy: 3.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -203.120628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.120628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.120628 (E_RNA) where: Base-Base interactions energy: -131.810 where: short stacking energy: -57.555 Base-Backbone interact. energy: -0.328 local terms energy: -70.982660 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -14.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -205.234469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.234469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.234469 (E_RNA) where: Base-Base interactions energy: -131.305 where: short stacking energy: -67.806 Base-Backbone interact. energy: -0.049 local terms energy: -73.879966 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -12.193 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -19.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -203.685866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.685866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.685866 (E_RNA) where: Base-Base interactions energy: -135.413 where: short stacking energy: -62.698 Base-Backbone interact. energy: -0.180 local terms energy: -68.092587 where: bonds (distance) C4'-P energy: -11.457 bonds (distance) P-C4' energy: -10.241 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -16.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -185.744161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.744161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.744161 (E_RNA) where: Base-Base interactions energy: -114.662 where: short stacking energy: -62.727 Base-Backbone interact. energy: -0.548 local terms energy: -70.533684 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -15.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -161.109960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.109960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.109960 (E_RNA) where: Base-Base interactions energy: -96.694 where: short stacking energy: -56.889 Base-Backbone interact. energy: -0.085 local terms energy: -64.330478 where: bonds (distance) C4'-P energy: -11.218 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -10.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -154.914954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.914954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.914954 (E_RNA) where: Base-Base interactions energy: -95.749 where: short stacking energy: -42.188 Base-Backbone interact. energy: -0.233 local terms energy: -58.933070 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -7.110 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: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -101.338426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.338426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.338426 (E_RNA) where: Base-Base interactions energy: -40.880 where: short stacking energy: -35.747 Base-Backbone interact. energy: 0.603 local terms energy: -61.061588 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -5.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -95.180629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.180629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.180629 (E_RNA) where: Base-Base interactions energy: -36.903 where: short stacking energy: -34.812 Base-Backbone interact. energy: -0.101 local terms energy: -58.176939 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -12.910 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -4.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -89.236053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.236053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.236053 (E_RNA) where: Base-Base interactions energy: -35.755 where: short stacking energy: -30.545 Base-Backbone interact. energy: -0.046 local terms energy: -53.435417 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -10.107 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -7.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -92.998153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.998153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.998153 (E_RNA) where: Base-Base interactions energy: -45.121 where: short stacking energy: -34.346 Base-Backbone interact. energy: -1.363 local terms energy: -46.514198 where: bonds (distance) C4'-P energy: -11.068 bonds (distance) P-C4' energy: -11.228 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -7.377 tors. eta vs tors. theta energy: -2.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -218.851511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.851511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.851511 (E_RNA) where: Base-Base interactions energy: -139.700 where: short stacking energy: -73.423 Base-Backbone interact. energy: -0.169 local terms energy: -78.983043 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -11.047 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -21.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -210.481596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.481596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.481596 (E_RNA) where: Base-Base interactions energy: -132.058 where: short stacking energy: -64.890 Base-Backbone interact. energy: -0.498 local terms energy: -77.926083 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -22.158 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: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -185.192690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.192690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.192690 (E_RNA) where: Base-Base interactions energy: -118.981 where: short stacking energy: -63.453 Base-Backbone interact. energy: -0.254 local terms energy: -65.957363 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -13.032 flat angles P-C4'-P energy: -10.300 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: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -205.717366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.717366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.717366 (E_RNA) where: Base-Base interactions energy: -129.022 where: short stacking energy: -69.093 Base-Backbone interact. energy: -0.171 local terms energy: -76.524945 where: bonds (distance) C4'-P energy: -10.401 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -20.548 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: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -163.352342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.352342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.352342 (E_RNA) where: Base-Base interactions energy: -95.307 where: short stacking energy: -49.749 Base-Backbone interact. energy: -0.146 local terms energy: -67.899522 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -12.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -146.092594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.092594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.092594 (E_RNA) where: Base-Base interactions energy: -86.298 where: short stacking energy: -46.069 Base-Backbone interact. energy: -0.119 local terms energy: -59.675720 where: bonds (distance) C4'-P energy: -11.524 bonds (distance) P-C4' energy: -12.785 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -3.921 tors. eta vs tors. theta energy: -17.092 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: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -91.481988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.481988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.481988 (E_RNA) where: Base-Base interactions energy: -33.186 where: short stacking energy: -31.789 Base-Backbone interact. energy: 3.549 local terms energy: -61.845187 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -5.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -95.791349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.791349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.791349 (E_RNA) where: Base-Base interactions energy: -36.446 where: short stacking energy: -29.073 Base-Backbone interact. energy: -0.108 local terms energy: -59.236888 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -14.055 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -7.882 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: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -85.665415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.665415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.665415 (E_RNA) where: Base-Base interactions energy: -35.178 where: short stacking energy: -30.960 Base-Backbone interact. energy: -0.245 local terms energy: -50.242648 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -10.868 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -4.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -84.202197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.202197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.202197 (E_RNA) where: Base-Base interactions energy: -38.332 where: short stacking energy: -37.758 Base-Backbone interact. energy: -0.009 local terms energy: -45.860666 where: bonds (distance) C4'-P energy: -5.319 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -10.536 flat angles P-C4'-P energy: -6.893 tors. eta vs tors. theta energy: -9.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -211.847531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.847531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.847531 (E_RNA) where: Base-Base interactions energy: -136.587 where: short stacking energy: -64.608 Base-Backbone interact. energy: -0.037 local terms energy: -75.224122 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -19.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -211.585015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.585015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.585015 (E_RNA) where: Base-Base interactions energy: -136.073 where: short stacking energy: -68.025 Base-Backbone interact. energy: -0.005 local terms energy: -75.507099 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -20.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -213.773606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.773606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.773606 (E_RNA) where: Base-Base interactions energy: -139.204 where: short stacking energy: -72.741 Base-Backbone interact. energy: -0.004 local terms energy: -74.566220 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -18.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -174.126933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.126933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.126933 (E_RNA) where: Base-Base interactions energy: -104.214 where: short stacking energy: -52.439 Base-Backbone interact. energy: 0.363 local terms energy: -70.276011 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -13.293 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: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -153.523213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.523213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.523213 (E_RNA) where: Base-Base interactions energy: -89.958 where: short stacking energy: -56.143 Base-Backbone interact. energy: -0.265 local terms energy: -63.300861 where: bonds (distance) C4'-P energy: -8.081 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -11.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -98.490338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.490338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.490338 (E_RNA) where: Base-Base interactions energy: -42.803 where: short stacking energy: -35.552 Base-Backbone interact. energy: -0.162 local terms energy: -55.525469 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -11.967 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -5.492 tors. eta vs tors. theta energy: -8.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -89.839476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.839476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.839476 (E_RNA) where: Base-Base interactions energy: -34.141 where: short stacking energy: -13.957 Base-Backbone interact. energy: -0.404 local terms energy: -55.294326 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: 0.488 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: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -92.401305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.401305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.401305 (E_RNA) where: Base-Base interactions energy: -38.371 where: short stacking energy: -27.500 Base-Backbone interact. energy: -0.055 local terms energy: -53.975302 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -10.418 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: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -91.268083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.268083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.268083 (E_RNA) where: Base-Base interactions energy: -37.399 where: short stacking energy: -35.654 Base-Backbone interact. energy: -0.038 local terms energy: -53.830704 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -12.593 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -3.528 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: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -71.984570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.984570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.984570 (E_RNA) where: Base-Base interactions energy: -23.824 where: short stacking energy: -23.640 Base-Backbone interact. energy: -0.147 local terms energy: -48.013160 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -9.734 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -1.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -210.568229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.568229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.568229 (E_RNA) where: Base-Base interactions energy: -138.874 where: short stacking energy: -64.081 Base-Backbone interact. energy: -0.086 local terms energy: -71.608889 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -16.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -210.271335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.271335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.271335 (E_RNA) where: Base-Base interactions energy: -135.353 where: short stacking energy: -65.677 Base-Backbone interact. energy: -0.686 local terms energy: -74.231580 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -16.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -198.765062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.765062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.765062 (E_RNA) where: Base-Base interactions energy: -127.489 where: short stacking energy: -66.447 Base-Backbone interact. energy: -0.011 local terms energy: -71.264612 where: bonds (distance) C4'-P energy: -11.735 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: -18.649 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: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -171.780136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.780136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.780136 (E_RNA) where: Base-Base interactions energy: -106.519 where: short stacking energy: -52.349 Base-Backbone interact. energy: -0.001 local terms energy: -65.260089 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -11.157 flat angles C4'-P-C4' energy: -13.136 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -13.965 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: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -157.623102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.623102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.623102 (E_RNA) where: Base-Base interactions energy: -102.273 where: short stacking energy: -46.067 Base-Backbone interact. energy: -0.220 local terms energy: -55.129437 where: bonds (distance) C4'-P energy: -11.829 bonds (distance) P-C4' energy: -10.689 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -5.812 tors. eta vs tors. theta energy: -13.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -103.784231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.784231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.784231 (E_RNA) where: Base-Base interactions energy: -50.433 where: short stacking energy: -26.906 Base-Backbone interact. energy: 0.227 local terms energy: -53.577399 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -1.398 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: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -96.086567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.086567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.086567 (E_RNA) where: Base-Base interactions energy: -48.743 where: short stacking energy: -37.976 Base-Backbone interact. energy: 1.421 local terms energy: -48.765235 where: bonds (distance) C4'-P energy: -6.480 bonds (distance) P-C4' energy: -11.947 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -5.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -94.888650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.888650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.888650 (E_RNA) where: Base-Base interactions energy: -41.743 where: short stacking energy: -39.099 Base-Backbone interact. energy: -0.155 local terms energy: -52.989705 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -9.572 flat angles P-C4'-P energy: -6.623 tors. eta vs tors. theta energy: -7.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -86.490307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.490307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.490307 (E_RNA) where: Base-Base interactions energy: -34.773 where: short stacking energy: -25.754 Base-Backbone interact. energy: -0.054 local terms energy: -51.663693 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -12.249 flat angles P-C4'-P energy: -4.693 tors. eta vs tors. theta energy: -2.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -71.664945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.664945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.664945 (E_RNA) where: Base-Base interactions energy: -23.605 where: short stacking energy: -22.828 Base-Backbone interact. energy: -0.351 local terms energy: -47.709695 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -11.281 flat angles P-C4'-P energy: -5.686 tors. eta vs tors. theta energy: -0.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -212.497636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.497636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.497636 (E_RNA) where: Base-Base interactions energy: -132.742 where: short stacking energy: -66.521 Base-Backbone interact. energy: -0.072 local terms energy: -79.683615 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -19.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -204.884993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.884993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.884993 (E_RNA) where: Base-Base interactions energy: -133.206 where: short stacking energy: -67.918 Base-Backbone interact. energy: -0.183 local terms energy: -71.496809 where: bonds (distance) C4'-P energy: -10.882 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -19.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -190.582070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.582070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.582070 (E_RNA) where: Base-Base interactions energy: -120.162 where: short stacking energy: -57.010 Base-Backbone interact. energy: -0.665 local terms energy: -69.755198 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -12.520 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -14.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -169.058115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.058115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.058115 (E_RNA) where: Base-Base interactions energy: -109.521 where: short stacking energy: -41.240 Base-Backbone interact. energy: -0.608 local terms energy: -58.928218 where: bonds (distance) C4'-P energy: -10.580 bonds (distance) P-C4' energy: -13.357 flat angles C4'-P-C4' energy: -12.963 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -9.403 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: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -162.706108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.706108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.706108 (E_RNA) where: Base-Base interactions energy: -94.737 where: short stacking energy: -52.763 Base-Backbone interact. energy: -0.120 local terms energy: -67.849360 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -13.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -97.935371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.935371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.935371 (E_RNA) where: Base-Base interactions energy: -47.150 where: short stacking energy: -32.963 Base-Backbone interact. energy: 1.875 local terms energy: -52.660070 where: bonds (distance) C4'-P energy: -12.116 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -9.759 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -5.069 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: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -108.720813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.720813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.720813 (E_RNA) where: Base-Base interactions energy: -56.621 where: short stacking energy: -43.234 Base-Backbone interact. energy: -0.522 local terms energy: -51.577987 where: bonds (distance) C4'-P energy: -10.754 bonds (distance) P-C4' energy: -8.813 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -7.442 tors. eta vs tors. theta energy: -9.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -92.780801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.780801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.780801 (E_RNA) where: Base-Base interactions energy: -38.298 where: short stacking energy: -29.085 Base-Backbone interact. energy: -0.569 local terms energy: -53.914101 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -12.774 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -6.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -77.626492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.626492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.626492 (E_RNA) where: Base-Base interactions energy: -24.035 where: short stacking energy: -24.035 Base-Backbone interact. energy: -0.180 local terms energy: -53.411838 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -6.195 tors. eta vs tors. theta energy: -5.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -79.413899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.413899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.413899 (E_RNA) where: Base-Base interactions energy: -33.807 where: short stacking energy: -31.051 Base-Backbone interact. energy: -0.222 local terms energy: -45.384324 where: bonds (distance) C4'-P energy: -10.279 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -12.705 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: 1.228 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: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -213.146983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.146983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.146983 (E_RNA) where: Base-Base interactions energy: -142.224 where: short stacking energy: -65.268 Base-Backbone interact. energy: -0.051 local terms energy: -70.871461 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -10.989 flat angles C4'-P-C4' energy: -12.355 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -20.119 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: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -208.931883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.931883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.931883 (E_RNA) where: Base-Base interactions energy: -140.192 where: short stacking energy: -62.407 Base-Backbone interact. energy: -0.220 local terms energy: -68.519360 where: bonds (distance) C4'-P energy: -10.763 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -15.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -182.520383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.520383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.520383 (E_RNA) where: Base-Base interactions energy: -110.933 where: short stacking energy: -57.334 Base-Backbone interact. energy: -0.020 local terms energy: -71.567474 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -8.843 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: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -177.217969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.217969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.217969 (E_RNA) where: Base-Base interactions energy: -111.527 where: short stacking energy: -55.230 Base-Backbone interact. energy: -0.434 local terms energy: -65.256637 where: bonds (distance) C4'-P energy: -10.510 bonds (distance) P-C4' energy: -14.773 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -12.745 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: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -154.272283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.272283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.272283 (E_RNA) where: Base-Base interactions energy: -89.660 where: short stacking energy: -43.798 Base-Backbone interact. energy: 0.013 local terms energy: -64.625211 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -8.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -106.461960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.461960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.461960 (E_RNA) where: Base-Base interactions energy: -57.403 where: short stacking energy: -31.216 Base-Backbone interact. energy: -0.197 local terms energy: -48.862055 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -5.967 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -0.044 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: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -84.004014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.004014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.004014 (E_RNA) where: Base-Base interactions energy: -40.763 where: short stacking energy: -39.555 Base-Backbone interact. energy: -0.056 local terms energy: -43.185365 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -8.720 flat angles C4'-P-C4' energy: -9.915 flat angles P-C4'-P energy: -4.930 tors. eta vs tors. theta energy: -4.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -85.587896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.587896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.587896 (E_RNA) where: Base-Base interactions energy: -39.650 where: short stacking energy: -31.702 Base-Backbone interact. energy: -0.322 local terms energy: -45.616325 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -11.951 flat angles C4'-P-C4' energy: -9.441 flat angles P-C4'-P energy: -5.973 tors. eta vs tors. theta energy: -2.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -78.254842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.254842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.254842 (E_RNA) where: Base-Base interactions energy: -24.685 where: short stacking energy: -23.754 Base-Backbone interact. energy: 0.581 local terms energy: -54.150250 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -12.271 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -1.361 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: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -76.680950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.680950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.680950 (E_RNA) where: Base-Base interactions energy: -30.449 where: short stacking energy: -28.150 Base-Backbone interact. energy: -0.226 local terms energy: -46.006272 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -10.086 flat angles C4'-P-C4' energy: -12.130 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: 2.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -213.234296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.234296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.234296 (E_RNA) where: Base-Base interactions energy: -137.659 where: short stacking energy: -68.120 Base-Backbone interact. energy: -0.058 local terms energy: -75.517719 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -19.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -201.205468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.205468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.205468 (E_RNA) where: Base-Base interactions energy: -123.274 where: short stacking energy: -70.341 Base-Backbone interact. energy: -0.015 local terms energy: -77.917115 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -20.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -192.494152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.494152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.494152 (E_RNA) where: Base-Base interactions energy: -123.893 where: short stacking energy: -62.630 Base-Backbone interact. energy: -0.010 local terms energy: -68.590588 where: bonds (distance) C4'-P energy: -9.345 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -7.335 tors. eta vs tors. theta energy: -18.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -169.970265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.970265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.970265 (E_RNA) where: Base-Base interactions energy: -96.881 where: short stacking energy: -49.638 Base-Backbone interact. energy: -0.173 local terms energy: -72.915743 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -15.089 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: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -188.998184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.998184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.998184 (E_RNA) where: Base-Base interactions energy: -119.821 where: short stacking energy: -52.250 Base-Backbone interact. energy: -0.336 local terms energy: -68.841299 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -12.430 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -14.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -117.195613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.195613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.195613 (E_RNA) where: Base-Base interactions energy: -64.592 where: short stacking energy: -35.943 Base-Backbone interact. energy: -0.344 local terms energy: -52.259716 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -10.250 flat angles C4'-P-C4' energy: -11.523 flat angles P-C4'-P energy: -11.927 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: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -108.162509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.162509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.162509 (E_RNA) where: Base-Base interactions energy: -55.203 where: short stacking energy: -33.488 Base-Backbone interact. energy: -0.126 local terms energy: -52.834096 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -13.576 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -6.292 tors. eta vs tors. theta energy: -2.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -87.370722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.370722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.370722 (E_RNA) where: Base-Base interactions energy: -39.698 where: short stacking energy: -29.287 Base-Backbone interact. energy: -0.266 local terms energy: -47.407380 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -7.021 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -4.668 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: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -91.135971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.135971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.135971 (E_RNA) where: Base-Base interactions energy: -35.645 where: short stacking energy: -29.286 Base-Backbone interact. energy: -0.449 local terms energy: -55.041678 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -13.106 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -2.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -88.790762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.790762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.790762 (E_RNA) where: Base-Base interactions energy: -42.168 where: short stacking energy: -36.322 Base-Backbone interact. energy: -0.158 local terms energy: -46.464823 where: bonds (distance) C4'-P energy: -7.442 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -8.649 flat angles P-C4'-P energy: -4.319 tors. eta vs tors. theta energy: -9.307 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: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -215.899699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.899699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.899699 (E_RNA) where: Base-Base interactions energy: -135.224 where: short stacking energy: -74.262 Base-Backbone interact. energy: -0.591 local terms energy: -80.085040 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -22.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -208.914283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.914283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.914283 (E_RNA) where: Base-Base interactions energy: -143.315 where: short stacking energy: -56.702 Base-Backbone interact. energy: -0.346 local terms energy: -65.253515 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -10.040 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -13.496 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: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -169.862703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.862703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.862703 (E_RNA) where: Base-Base interactions energy: -104.517 where: short stacking energy: -52.848 Base-Backbone interact. energy: -0.018 local terms energy: -65.327432 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -12.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -180.201055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.201055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.201055 (E_RNA) where: Base-Base interactions energy: -110.716 where: short stacking energy: -57.339 Base-Backbone interact. energy: -0.071 local terms energy: -69.413490 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -13.281 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -15.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -192.948627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.948627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.948627 (E_RNA) where: Base-Base interactions energy: -131.254 where: short stacking energy: -55.233 Base-Backbone interact. energy: -0.261 local terms energy: -61.433735 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -8.177 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -16.847 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: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -105.637018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.637018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.637018 (E_RNA) where: Base-Base interactions energy: -52.803 where: short stacking energy: -33.545 Base-Backbone interact. energy: -0.103 local terms energy: -52.731398 where: bonds (distance) C4'-P energy: -8.288 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -11.461 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -8.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -91.152478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.152478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.152478 (E_RNA) where: Base-Base interactions energy: -39.253 where: short stacking energy: -39.253 Base-Backbone interact. energy: -0.008 local terms energy: -51.890794 where: bonds (distance) C4'-P energy: -8.428 bonds (distance) P-C4' energy: -11.799 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -7.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -93.009069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.009069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.009069 (E_RNA) where: Base-Base interactions energy: -36.665 where: short stacking energy: -29.707 Base-Backbone interact. energy: -1.416 local terms energy: -54.927944 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -11.818 flat angles P-C4'-P energy: -11.022 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: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -88.801194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.801194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.801194 (E_RNA) where: Base-Base interactions energy: -36.782 where: short stacking energy: -36.782 Base-Backbone interact. energy: -0.007 local terms energy: -52.011623 where: bonds (distance) C4'-P energy: -11.979 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -11.521 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -6.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -73.931258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.931258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.931258 (E_RNA) where: Base-Base interactions energy: -25.146 where: short stacking energy: -20.926 Base-Backbone interact. energy: -0.150 local terms energy: -48.636067 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -11.203 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -2.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -211.216417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.216417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.216417 (E_RNA) where: Base-Base interactions energy: -127.892 where: short stacking energy: -72.882 Base-Backbone interact. energy: -0.000 local terms energy: -83.324384 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -20.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -208.219659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.219659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.219659 (E_RNA) where: Base-Base interactions energy: -139.038 where: short stacking energy: -55.607 Base-Backbone interact. energy: -0.491 local terms energy: -68.690211 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -9.700 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -15.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -173.096336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.096336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.096336 (E_RNA) where: Base-Base interactions energy: -105.527 where: short stacking energy: -67.228 Base-Backbone interact. energy: -0.038 local terms energy: -67.531606 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -11.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -193.070793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.070793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.070793 (E_RNA) where: Base-Base interactions energy: -126.207 where: short stacking energy: -58.159 Base-Backbone interact. energy: -0.006 local terms energy: -66.858534 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -16.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -170.430017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.430017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.430017 (E_RNA) where: Base-Base interactions energy: -99.369 where: short stacking energy: -48.390 Base-Backbone interact. energy: -0.169 local terms energy: -70.892478 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -13.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -89.747574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.747574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.747574 (E_RNA) where: Base-Base interactions energy: -35.036 where: short stacking energy: -29.825 Base-Backbone interact. energy: 0.063 local terms energy: -54.773909 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -5.589 tors. eta vs tors. theta energy: -2.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -100.992605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.992605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.992605 (E_RNA) where: Base-Base interactions energy: -45.158 where: short stacking energy: -41.271 Base-Backbone interact. energy: -0.052 local terms energy: -55.783019 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -10.542 flat angles P-C4'-P energy: -6.521 tors. eta vs tors. theta energy: -9.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -88.524232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.524232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.524232 (E_RNA) where: Base-Base interactions energy: -32.923 where: short stacking energy: -26.527 Base-Backbone interact. energy: -0.193 local terms energy: -55.408454 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -11.347 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -5.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -90.773180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.773180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.773180 (E_RNA) where: Base-Base interactions energy: -38.255 where: short stacking energy: -23.540 Base-Backbone interact. energy: -0.105 local terms energy: -52.413025 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -12.258 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -2.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -71.537905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.537905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.537905 (E_RNA) where: Base-Base interactions energy: -25.054 where: short stacking energy: -25.054 Base-Backbone interact. energy: -0.491 local terms energy: -45.993010 where: bonds (distance) C4'-P energy: -10.812 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -5.469 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -3.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -207.904010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.904010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.904010 (E_RNA) where: Base-Base interactions energy: -133.480 where: short stacking energy: -67.582 Base-Backbone interact. energy: -0.004 local terms energy: -74.420638 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -13.524 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -17.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -210.572320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.572320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.572320 (E_RNA) where: Base-Base interactions energy: -133.113 where: short stacking energy: -72.603 Base-Backbone interact. energy: -0.097 local terms energy: -77.362260 where: bonds (distance) C4'-P energy: -9.522 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -22.271 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: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -200.197011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.197011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.197011 (E_RNA) where: Base-Base interactions energy: -131.696 where: short stacking energy: -70.759 Base-Backbone interact. energy: 0.307 local terms energy: -68.808547 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -10.920 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -16.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -168.292370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.292370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.292370 (E_RNA) where: Base-Base interactions energy: -97.913 where: short stacking energy: -57.675 Base-Backbone interact. energy: -0.159 local terms energy: -70.220783 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -15.939 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: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -164.893761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.893761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.893761 (E_RNA) where: Base-Base interactions energy: -98.753 where: short stacking energy: -46.955 Base-Backbone interact. energy: -0.890 local terms energy: -65.250024 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -14.088 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: -13.492 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: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -105.110343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.110343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.110343 (E_RNA) where: Base-Base interactions energy: -35.079 where: short stacking energy: -35.079 Base-Backbone interact. energy: -0.097 local terms energy: -69.934671 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -13.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -97.024294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.024294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.024294 (E_RNA) where: Base-Base interactions energy: -47.794 where: short stacking energy: -47.794 Base-Backbone interact. energy: -0.028 local terms energy: -49.202390 where: bonds (distance) C4'-P energy: -11.664 bonds (distance) P-C4' energy: -11.043 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -4.064 tors. eta vs tors. theta energy: -8.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -90.589536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.589536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.589536 (E_RNA) where: Base-Base interactions energy: -38.981 where: short stacking energy: -30.298 Base-Backbone interact. energy: -0.369 local terms energy: -51.239549 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -12.281 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -0.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -83.869408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.869408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.869408 (E_RNA) where: Base-Base interactions energy: -28.443 where: short stacking energy: -28.443 Base-Backbone interact. energy: 2.487 local terms energy: -57.913791 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -3.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -81.688287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.688287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.688287 (E_RNA) where: Base-Base interactions energy: -29.149 where: short stacking energy: -24.492 Base-Backbone interact. energy: -0.428 local terms energy: -52.111323 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -13.061 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -1.459 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: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -213.936318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.936318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.936318 (E_RNA) where: Base-Base interactions energy: -133.585 where: short stacking energy: -71.341 Base-Backbone interact. energy: -0.011 local terms energy: -80.340117 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -22.819 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: 371 Temperature: 0.950000 Total energy: -210.321639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.321639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.321639 (E_RNA) where: Base-Base interactions energy: -128.288 where: short stacking energy: -66.157 Base-Backbone interact. energy: -0.001 local terms energy: -82.033037 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -13.825 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: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -204.429981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.429981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.429981 (E_RNA) where: Base-Base interactions energy: -126.131 where: short stacking energy: -69.806 Base-Backbone interact. energy: -0.102 local terms energy: -78.197028 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -10.272 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -23.229 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: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -175.316132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.316132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.316132 (E_RNA) where: Base-Base interactions energy: -107.765 where: short stacking energy: -57.334 Base-Backbone interact. energy: -0.759 local terms energy: -66.792326 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -11.038 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -15.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -166.059683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.059683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.059683 (E_RNA) where: Base-Base interactions energy: -111.603 where: short stacking energy: -51.643 Base-Backbone interact. energy: -0.122 local terms energy: -54.335380 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -10.219 flat angles P-C4'-P energy: -1.962 tors. eta vs tors. theta energy: -11.986 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: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -89.955280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.955280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.955280 (E_RNA) where: Base-Base interactions energy: -30.222 where: short stacking energy: -28.945 Base-Backbone interact. energy: -0.162 local terms energy: -59.571086 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -3.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -98.051518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.051518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.051518 (E_RNA) where: Base-Base interactions energy: -45.307 where: short stacking energy: -35.125 Base-Backbone interact. energy: -0.104 local terms energy: -52.640537 where: bonds (distance) C4'-P energy: -10.723 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -10.006 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -3.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -98.441877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.441877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.441877 (E_RNA) where: Base-Base interactions energy: -42.040 where: short stacking energy: -30.404 Base-Backbone interact. energy: 0.198 local terms energy: -56.600278 where: bonds (distance) C4'-P energy: -11.992 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -7.028 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: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -87.514580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.514580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.514580 (E_RNA) where: Base-Base interactions energy: -36.190 where: short stacking energy: -36.190 Base-Backbone interact. energy: -0.214 local terms energy: -51.110731 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -9.446 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -2.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -82.062480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.062480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.062480 (E_RNA) where: Base-Base interactions energy: -38.237 where: short stacking energy: -29.658 Base-Backbone interact. energy: -0.004 local terms energy: -43.821509 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -12.623 flat angles C4'-P-C4' energy: -11.427 flat angles P-C4'-P energy: -3.860 tors. eta vs tors. theta energy: -0.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -213.184428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.184428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.184428 (E_RNA) where: Base-Base interactions energy: -138.131 where: short stacking energy: -79.694 Base-Backbone interact. energy: -0.195 local terms energy: -74.858723 where: bonds (distance) C4'-P energy: -12.079 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -21.465 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: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -212.955345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.955345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.955345 (E_RNA) where: Base-Base interactions energy: -135.270 where: short stacking energy: -65.912 Base-Backbone interact. energy: -0.105 local terms energy: -77.579868 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -19.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -206.096447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.096447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.096447 (E_RNA) where: Base-Base interactions energy: -127.381 where: short stacking energy: -68.948 Base-Backbone interact. energy: 1.942 local terms energy: -80.657437 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -20.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -194.379239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.379239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.379239 (E_RNA) where: Base-Base interactions energy: -118.360 where: short stacking energy: -60.853 Base-Backbone interact. energy: -0.103 local terms energy: -75.916249 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -18.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -165.470807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.470807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.470807 (E_RNA) where: Base-Base interactions energy: -100.718 where: short stacking energy: -48.932 Base-Backbone interact. energy: -0.083 local terms energy: -64.669288 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -9.535 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: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -107.720258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.720258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.720258 (E_RNA) where: Base-Base interactions energy: -42.494 where: short stacking energy: -42.494 Base-Backbone interact. energy: -0.002 local terms energy: -65.223648 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -9.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -89.833409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.833409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.833409 (E_RNA) where: Base-Base interactions energy: -33.472 where: short stacking energy: -33.472 Base-Backbone interact. energy: -0.027 local terms energy: -56.333770 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -12.543 flat angles P-C4'-P energy: -3.272 tors. eta vs tors. theta energy: -10.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -84.253482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.253482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.253482 (E_RNA) where: Base-Base interactions energy: -34.931 where: short stacking energy: -32.919 Base-Backbone interact. energy: -0.297 local terms energy: -49.025490 where: bonds (distance) C4'-P energy: -11.283 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -3.461 tors. eta vs tors. theta energy: -4.111 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: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -85.199220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.199220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.199220 (E_RNA) where: Base-Base interactions energy: -37.829 where: short stacking energy: -21.596 Base-Backbone interact. energy: -0.477 local terms energy: -46.894050 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -11.205 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -5.637 tors. eta vs tors. theta energy: -0.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -82.623577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.623577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.623577 (E_RNA) where: Base-Base interactions energy: -43.065 where: short stacking energy: -33.184 Base-Backbone interact. energy: -0.403 local terms energy: -39.154910 where: bonds (distance) C4'-P energy: -9.632 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -10.970 flat angles P-C4'-P energy: -7.131 tors. eta vs tors. theta energy: 1.872 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: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -208.528259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.528259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.528259 (E_RNA) where: Base-Base interactions energy: -131.480 where: short stacking energy: -62.687 Base-Backbone interact. energy: -0.003 local terms energy: -77.044741 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -16.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -201.885709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.885709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.885709 (E_RNA) where: Base-Base interactions energy: -132.326 where: short stacking energy: -67.694 Base-Backbone interact. energy: -0.011 local terms energy: -69.548716 where: bonds (distance) C4'-P energy: -7.251 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -13.627 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -19.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -204.687554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.687554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.687554 (E_RNA) where: Base-Base interactions energy: -134.321 where: short stacking energy: -67.693 Base-Backbone interact. energy: -0.039 local terms energy: -70.327812 where: bonds (distance) C4'-P energy: -8.207 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -15.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -172.267894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.267894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.267894 (E_RNA) where: Base-Base interactions energy: -109.398 where: short stacking energy: -64.588 Base-Backbone interact. energy: -0.035 local terms energy: -62.834936 where: bonds (distance) C4'-P energy: -7.564 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -16.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -176.908592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.908592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.908592 (E_RNA) where: Base-Base interactions energy: -113.438 where: short stacking energy: -61.358 Base-Backbone interact. energy: -0.063 local terms energy: -63.407812 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -13.795 flat angles C4'-P-C4' energy: -11.070 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -13.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -99.734517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.734517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.734517 (E_RNA) where: Base-Base interactions energy: -48.462 where: short stacking energy: -48.462 Base-Backbone interact. energy: -0.079 local terms energy: -51.193514 where: bonds (distance) C4'-P energy: -5.101 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -8.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -95.966087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.966087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.966087 (E_RNA) where: Base-Base interactions energy: -36.207 where: short stacking energy: -35.862 Base-Backbone interact. energy: -1.049 local terms energy: -58.709403 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -11.598 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -4.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -90.498976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.498976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.498976 (E_RNA) where: Base-Base interactions energy: -34.581 where: short stacking energy: -29.855 Base-Backbone interact. energy: 0.052 local terms energy: -55.970332 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -7.795 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -5.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -84.480616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.480616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.480616 (E_RNA) where: Base-Base interactions energy: -39.341 where: short stacking energy: -29.906 Base-Backbone interact. energy: -0.176 local terms energy: -44.963951 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -9.403 flat angles C4'-P-C4' energy: -12.586 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -1.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -72.472496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.472496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.472496 (E_RNA) where: Base-Base interactions energy: -26.847 where: short stacking energy: -26.665 Base-Backbone interact. energy: -0.058 local terms energy: -45.567723 where: bonds (distance) C4'-P energy: -11.879 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -10.547 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: 1.536 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: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -214.451852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.451852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.451852 (E_RNA) where: Base-Base interactions energy: -140.159 where: short stacking energy: -65.195 Base-Backbone interact. energy: -0.030 local terms energy: -74.262853 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -16.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -193.919390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.919390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.919390 (E_RNA) where: Base-Base interactions energy: -116.534 where: short stacking energy: -62.368 Base-Backbone interact. energy: -0.257 local terms energy: -77.128363 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -17.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -162.426375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.426375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.426375 (E_RNA) where: Base-Base interactions energy: -93.045 where: short stacking energy: -57.440 Base-Backbone interact. energy: 0.002 local terms energy: -69.382634 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -10.458 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -13.874 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: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -195.612643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.612643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.612643 (E_RNA) where: Base-Base interactions energy: -137.076 where: short stacking energy: -60.827 Base-Backbone interact. energy: -0.963 local terms energy: -57.573493 where: bonds (distance) C4'-P energy: -10.854 bonds (distance) P-C4' energy: -11.244 flat angles C4'-P-C4' energy: -12.930 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -11.908 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: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -168.102841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.102841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.102841 (E_RNA) where: Base-Base interactions energy: -107.111 where: short stacking energy: -56.614 Base-Backbone interact. energy: 0.731 local terms energy: -61.723194 where: bonds (distance) C4'-P energy: -12.027 bonds (distance) P-C4' energy: -10.918 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -12.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -102.793509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.793509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.793509 (E_RNA) where: Base-Base interactions energy: -46.579 where: short stacking energy: -34.812 Base-Backbone interact. energy: -0.075 local terms energy: -56.139280 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -11.299 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -4.601 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: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -96.897137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.897137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.897137 (E_RNA) where: Base-Base interactions energy: -45.279 where: short stacking energy: -33.832 Base-Backbone interact. energy: -0.901 local terms energy: -50.717424 where: bonds (distance) C4'-P energy: -11.850 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -9.995 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -3.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -85.202709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.202709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.202709 (E_RNA) where: Base-Base interactions energy: -40.442 where: short stacking energy: -21.064 Base-Backbone interact. energy: -0.306 local terms energy: -44.454240 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -9.028 flat angles P-C4'-P energy: -5.157 tors. eta vs tors. theta energy: -1.205 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: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -79.762009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.762009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.762009 (E_RNA) where: Base-Base interactions energy: -31.878 where: short stacking energy: -26.095 Base-Backbone interact. energy: -0.409 local terms energy: -47.475529 where: bonds (distance) C4'-P energy: -10.853 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -8.488 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -3.911 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: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -78.974736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.974736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.974736 (E_RNA) where: Base-Base interactions energy: -34.171 where: short stacking energy: -26.094 Base-Backbone interact. energy: -1.028 local terms energy: -43.776061 where: bonds (distance) C4'-P energy: -10.561 bonds (distance) P-C4' energy: -6.892 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -4.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -212.466704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.466704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.466704 (E_RNA) where: Base-Base interactions energy: -136.406 where: short stacking energy: -67.221 Base-Backbone interact. energy: -0.067 local terms energy: -75.993748 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -18.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -193.786605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.786605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.786605 (E_RNA) where: Base-Base interactions energy: -123.613 where: short stacking energy: -64.771 Base-Backbone interact. energy: -0.013 local terms energy: -70.161091 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -13.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -158.887415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.887415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.887415 (E_RNA) where: Base-Base interactions energy: -94.696 where: short stacking energy: -44.519 Base-Backbone interact. energy: -0.649 local terms energy: -63.542866 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -13.900 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -10.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -197.365054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.365054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.365054 (E_RNA) where: Base-Base interactions energy: -134.970 where: short stacking energy: -61.731 Base-Backbone interact. energy: -0.010 local terms energy: -62.384644 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -4.558 tors. eta vs tors. theta energy: -16.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -172.159828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.159828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.159828 (E_RNA) where: Base-Base interactions energy: -104.008 where: short stacking energy: -55.413 Base-Backbone interact. energy: -0.403 local terms energy: -67.747923 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -13.723 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -17.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -100.151224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.151224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.151224 (E_RNA) where: Base-Base interactions energy: -41.506 where: short stacking energy: -27.346 Base-Backbone interact. energy: -0.391 local terms energy: -58.253711 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -2.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -90.607874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.607874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.607874 (E_RNA) where: Base-Base interactions energy: -32.924 where: short stacking energy: -30.609 Base-Backbone interact. energy: -0.194 local terms energy: -57.489741 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -7.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -89.440937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.440937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.440937 (E_RNA) where: Base-Base interactions energy: -37.790 where: short stacking energy: -31.789 Base-Backbone interact. energy: 2.493 local terms energy: -54.144414 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -10.256 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -3.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -86.746905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.746905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.746905 (E_RNA) where: Base-Base interactions energy: -39.965 where: short stacking energy: -39.156 Base-Backbone interact. energy: -0.157 local terms energy: -46.624800 where: bonds (distance) C4'-P energy: -10.791 bonds (distance) P-C4' energy: -7.840 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -5.293 tors. eta vs tors. theta energy: -8.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -83.628903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.628903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.628903 (E_RNA) where: Base-Base interactions energy: -32.437 where: short stacking energy: -32.437 Base-Backbone interact. energy: -0.100 local terms energy: -51.091587 where: bonds (distance) C4'-P energy: -11.661 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -5.022 tors. eta vs tors. theta energy: -4.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -210.598380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.598380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.598380 (E_RNA) where: Base-Base interactions energy: -136.080 where: short stacking energy: -64.557 Base-Backbone interact. energy: 0.621 local terms energy: -75.139060 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -19.585 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: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -201.737303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.737303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.737303 (E_RNA) where: Base-Base interactions energy: -128.743 where: short stacking energy: -60.259 Base-Backbone interact. energy: -0.213 local terms energy: -72.780647 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -12.326 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -18.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -206.096772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.096772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.096772 (E_RNA) where: Base-Base interactions energy: -134.896 where: short stacking energy: -59.402 Base-Backbone interact. energy: -0.130 local terms energy: -71.070478 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -11.297 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -17.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -154.383277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.383277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.383277 (E_RNA) where: Base-Base interactions energy: -93.156 where: short stacking energy: -46.699 Base-Backbone interact. energy: -0.121 local terms energy: -61.106593 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -12.578 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -11.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -155.273030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.273030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.273030 (E_RNA) where: Base-Base interactions energy: -90.992 where: short stacking energy: -54.756 Base-Backbone interact. energy: -0.019 local terms energy: -64.262075 where: bonds (distance) C4'-P energy: -11.399 bonds (distance) P-C4' energy: -13.860 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -12.533 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: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -91.907117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.907117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.907117 (E_RNA) where: Base-Base interactions energy: -38.483 where: short stacking energy: -36.983 Base-Backbone interact. energy: -0.090 local terms energy: -53.334588 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -8.440 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -10.331 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: 7, replica: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -97.760977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.760977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.760977 (E_RNA) where: Base-Base interactions energy: -38.847 where: short stacking energy: -27.235 Base-Backbone interact. energy: -0.202 local terms energy: -58.711667 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: -4.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -88.204345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.204345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.204345 (E_RNA) where: Base-Base interactions energy: -37.084 where: short stacking energy: -36.402 Base-Backbone interact. energy: -0.464 local terms energy: -50.656834 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -10.863 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -5.463 tors. eta vs tors. theta energy: -7.108 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: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -87.998423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.998423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.998423 (E_RNA) where: Base-Base interactions energy: -31.715 where: short stacking energy: -31.517 Base-Backbone interact. energy: 0.770 local terms energy: -57.052918 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -4.800 tors. eta vs tors. theta energy: -4.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -74.555343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.555343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.555343 (E_RNA) where: Base-Base interactions energy: -29.522 where: short stacking energy: -29.434 Base-Backbone interact. energy: 1.313 local terms energy: -46.347055 where: bonds (distance) C4'-P energy: -9.006 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -12.885 flat angles P-C4'-P energy: -7.067 tors. eta vs tors. theta energy: -0.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -217.441759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.441759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.441759 (E_RNA) where: Base-Base interactions energy: -145.670 where: short stacking energy: -61.966 Base-Backbone interact. energy: -0.486 local terms energy: -71.285594 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -17.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -200.313617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.313617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.313617 (E_RNA) where: Base-Base interactions energy: -129.295 where: short stacking energy: -56.196 Base-Backbone interact. energy: -0.145 local terms energy: -70.873456 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -10.492 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: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -200.192495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.192495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.192495 (E_RNA) where: Base-Base interactions energy: -122.833 where: short stacking energy: -58.268 Base-Backbone interact. energy: -0.070 local terms energy: -77.288803 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -19.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -165.943418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.943418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.943418 (E_RNA) where: Base-Base interactions energy: -93.226 where: short stacking energy: -57.457 Base-Backbone interact. energy: -0.790 local terms energy: -71.926960 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -13.920 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: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -169.213180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.213180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.213180 (E_RNA) where: Base-Base interactions energy: -95.186 where: short stacking energy: -54.455 Base-Backbone interact. energy: -0.070 local terms energy: -73.956450 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -14.166 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: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -112.884219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.884219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.884219 (E_RNA) where: Base-Base interactions energy: -51.486 where: short stacking energy: -32.367 Base-Backbone interact. energy: -0.067 local terms energy: -61.331315 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -14.401 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -7.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -96.491739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.491739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.491739 (E_RNA) where: Base-Base interactions energy: -43.133 where: short stacking energy: -41.770 Base-Backbone interact. energy: -0.204 local terms energy: -53.154456 where: bonds (distance) C4'-P energy: -11.246 bonds (distance) P-C4' energy: -7.297 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -10.432 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: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -89.512638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.512638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.512638 (E_RNA) where: Base-Base interactions energy: -38.446 where: short stacking energy: -24.032 Base-Backbone interact. energy: -0.064 local terms energy: -51.002904 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -3.905 tors. eta vs tors. theta energy: -1.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -83.677240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.677240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.677240 (E_RNA) where: Base-Base interactions energy: -35.947 where: short stacking energy: -29.574 Base-Backbone interact. energy: -0.126 local terms energy: -47.603958 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -9.631 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -1.214 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: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -77.758896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.758896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.758896 (E_RNA) where: Base-Base interactions energy: -22.370 where: short stacking energy: -20.345 Base-Backbone interact. energy: -1.247 local terms energy: -54.141347 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -12.140 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -9.186 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: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -215.886310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.886310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.886310 (E_RNA) where: Base-Base interactions energy: -141.466 where: short stacking energy: -66.770 Base-Backbone interact. energy: -0.643 local terms energy: -73.777756 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -14.372 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -17.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -209.294885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.294885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.294885 (E_RNA) where: Base-Base interactions energy: -138.325 where: short stacking energy: -61.381 Base-Backbone interact. energy: -0.201 local terms energy: -70.768434 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -15.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -204.151555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.151555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.151555 (E_RNA) where: Base-Base interactions energy: -129.032 where: short stacking energy: -67.059 Base-Backbone interact. energy: -0.010 local terms energy: -75.109606 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -20.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -171.373477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.373477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.373477 (E_RNA) where: Base-Base interactions energy: -107.956 where: short stacking energy: -52.771 Base-Backbone interact. energy: -0.078 local terms energy: -63.339267 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -12.186 flat angles P-C4'-P energy: -6.168 tors. eta vs tors. theta energy: -11.360 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: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -154.431981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.431981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.431981 (E_RNA) where: Base-Base interactions energy: -83.643 where: short stacking energy: -41.878 Base-Backbone interact. energy: -0.621 local terms energy: -70.168275 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -11.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -97.222405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.222405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.222405 (E_RNA) where: Base-Base interactions energy: -40.575 where: short stacking energy: -33.760 Base-Backbone interact. energy: -0.098 local terms energy: -56.549930 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -8.478 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -8.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -90.242278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.242278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.242278 (E_RNA) where: Base-Base interactions energy: -35.437 where: short stacking energy: -35.437 Base-Backbone interact. energy: 0.165 local terms energy: -54.970130 where: bonds (distance) C4'-P energy: -9.884 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: -5.686 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: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -92.435954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.435954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.435954 (E_RNA) where: Base-Base interactions energy: -47.403 where: short stacking energy: -32.881 Base-Backbone interact. energy: -0.413 local terms energy: -44.619836 where: bonds (distance) C4'-P energy: -9.416 bonds (distance) P-C4' energy: -10.993 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -1.467 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: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -97.377980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.377980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.377980 (E_RNA) where: Base-Base interactions energy: -42.738 where: short stacking energy: -42.738 Base-Backbone interact. energy: -0.144 local terms energy: -54.495764 where: bonds (distance) C4'-P energy: -11.246 bonds (distance) P-C4' energy: -12.439 flat angles C4'-P-C4' energy: -12.952 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -9.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -70.345784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.345784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.345784 (E_RNA) where: Base-Base interactions energy: -24.045 where: short stacking energy: -21.114 Base-Backbone interact. energy: -2.331 local terms energy: -43.969988 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -12.313 flat angles C4'-P-C4' energy: -9.914 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -0.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -211.580738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.580738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.580738 (E_RNA) where: Base-Base interactions energy: -137.020 where: short stacking energy: -66.461 Base-Backbone interact. energy: -0.167 local terms energy: -74.394017 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -12.119 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -18.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -217.475784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.475784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.475784 (E_RNA) where: Base-Base interactions energy: -140.244 where: short stacking energy: -70.917 Base-Backbone interact. energy: -0.004 local terms energy: -77.227387 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -14.615 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -18.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -211.701804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.701804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.701804 (E_RNA) where: Base-Base interactions energy: -133.672 where: short stacking energy: -66.196 Base-Backbone interact. energy: -0.030 local terms energy: -77.999785 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -20.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -174.548923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.548923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.548923 (E_RNA) where: Base-Base interactions energy: -108.032 where: short stacking energy: -60.885 Base-Backbone interact. energy: -0.291 local terms energy: -66.226057 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -15.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -160.519320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.519320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.519320 (E_RNA) where: Base-Base interactions energy: -95.768 where: short stacking energy: -38.511 Base-Backbone interact. energy: -0.171 local terms energy: -64.581232 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -14.302 flat angles C4'-P-C4' energy: -11.958 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -12.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -84.345057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.345057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.345057 (E_RNA) where: Base-Base interactions energy: -31.904 where: short stacking energy: -24.452 Base-Backbone interact. energy: -0.107 local terms energy: -52.334382 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -4.342 tors. eta vs tors. theta energy: -6.017 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: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -112.893492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.893492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.893492 (E_RNA) where: Base-Base interactions energy: -56.635 where: short stacking energy: -40.508 Base-Backbone interact. energy: 1.578 local terms energy: -57.836812 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -5.872 tors. eta vs tors. theta energy: -10.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -81.417971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.417971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.417971 (E_RNA) where: Base-Base interactions energy: -40.407 where: short stacking energy: -28.805 Base-Backbone interact. energy: -0.058 local terms energy: -40.953505 where: bonds (distance) C4'-P energy: -10.082 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -9.951 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: 2.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -87.676659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.676659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.676659 (E_RNA) where: Base-Base interactions energy: -33.003 where: short stacking energy: -33.003 Base-Backbone interact. energy: -0.208 local terms energy: -54.465911 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -12.412 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -1.590 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: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -75.636815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.636815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.636815 (E_RNA) where: Base-Base interactions energy: -26.141 where: short stacking energy: -20.632 Base-Backbone interact. energy: -0.425 local terms energy: -49.070580 where: bonds (distance) C4'-P energy: -8.856 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: 0.086 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: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -207.167649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.167649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.167649 (E_RNA) where: Base-Base interactions energy: -135.328 where: short stacking energy: -59.774 Base-Backbone interact. energy: -0.344 local terms energy: -71.495519 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -16.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -213.194955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.194955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.194955 (E_RNA) where: Base-Base interactions energy: -139.504 where: short stacking energy: -63.059 Base-Backbone interact. energy: -0.350 local terms energy: -73.340749 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -13.012 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -17.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -195.134432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.134432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.134432 (E_RNA) where: Base-Base interactions energy: -126.333 where: short stacking energy: -71.375 Base-Backbone interact. energy: -0.068 local terms energy: -68.733058 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -12.377 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -17.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -161.422385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.422385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.422385 (E_RNA) where: Base-Base interactions energy: -96.777 where: short stacking energy: -51.193 Base-Backbone interact. energy: -0.005 local terms energy: -64.640306 where: bonds (distance) C4'-P energy: -10.177 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -6.713 tors. eta vs tors. theta energy: -12.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -162.332245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.332245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.332245 (E_RNA) where: Base-Base interactions energy: -96.155 where: short stacking energy: -48.483 Base-Backbone interact. energy: -0.819 local terms energy: -65.358228 where: bonds (distance) C4'-P energy: -9.143 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -16.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -102.552274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.552274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.552274 (E_RNA) where: Base-Base interactions energy: -42.852 where: short stacking energy: -42.852 Base-Backbone interact. energy: -0.726 local terms energy: -58.974064 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -7.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -88.011689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.011689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.011689 (E_RNA) where: Base-Base interactions energy: -33.053 where: short stacking energy: -33.039 Base-Backbone interact. energy: -0.133 local terms energy: -54.825825 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -7.404 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -7.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -101.862804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.862804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.862804 (E_RNA) where: Base-Base interactions energy: -55.899 where: short stacking energy: -32.580 Base-Backbone interact. energy: -0.459 local terms energy: -45.505206 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -9.110 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: 2.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -81.093478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.093478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.093478 (E_RNA) where: Base-Base interactions energy: -33.607 where: short stacking energy: -33.607 Base-Backbone interact. energy: -0.220 local terms energy: -47.266556 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: 0.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -75.586361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.586361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.586361 (E_RNA) where: Base-Base interactions energy: -25.575 where: short stacking energy: -25.575 Base-Backbone interact. energy: -0.978 local terms energy: -49.032684 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -12.803 flat angles C4'-P-C4' energy: -12.976 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -1.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -220.830292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.830292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.830292 (E_RNA) where: Base-Base interactions energy: -138.460 where: short stacking energy: -73.328 Base-Backbone interact. energy: -1.203 local terms energy: -81.167400 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -21.553 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: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -202.520923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.520923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.520923 (E_RNA) where: Base-Base interactions energy: -135.243 where: short stacking energy: -54.394 Base-Backbone interact. energy: -0.012 local terms energy: -67.266077 where: bonds (distance) C4'-P energy: -11.127 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -9.416 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: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -189.126580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.126580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.126580 (E_RNA) where: Base-Base interactions energy: -126.116 where: short stacking energy: -49.975 Base-Backbone interact. energy: 0.971 local terms energy: -63.982516 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -13.444 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -9.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -170.129148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.129148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.129148 (E_RNA) where: Base-Base interactions energy: -106.642 where: short stacking energy: -47.109 Base-Backbone interact. energy: -0.226 local terms energy: -63.260872 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: -11.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -146.836801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.836801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.836801 (E_RNA) where: Base-Base interactions energy: -83.004 where: short stacking energy: -47.446 Base-Backbone interact. energy: -0.181 local terms energy: -63.651656 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -7.111 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: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -93.473189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.473189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.473189 (E_RNA) where: Base-Base interactions energy: -36.619 where: short stacking energy: -34.450 Base-Backbone interact. energy: -0.209 local terms energy: -56.645211 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -12.874 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -9.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -88.619359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.619359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.619359 (E_RNA) where: Base-Base interactions energy: -41.800 where: short stacking energy: -40.517 Base-Backbone interact. energy: -0.343 local terms energy: -46.476521 where: bonds (distance) C4'-P energy: -6.613 bonds (distance) P-C4' energy: -13.484 flat angles C4'-P-C4' energy: -11.005 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -5.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -81.063754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.063754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.063754 (E_RNA) where: Base-Base interactions energy: -37.054 where: short stacking energy: -22.754 Base-Backbone interact. energy: -0.179 local terms energy: -43.831238 where: bonds (distance) C4'-P energy: -10.716 bonds (distance) P-C4' energy: -11.170 flat angles C4'-P-C4' energy: -8.571 flat angles P-C4'-P energy: -8.814 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: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -75.177315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.177315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.177315 (E_RNA) where: Base-Base interactions energy: -23.390 where: short stacking energy: -20.005 Base-Backbone interact. energy: -0.020 local terms energy: -51.766905 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -0.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -86.218834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.218834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.218834 (E_RNA) where: Base-Base interactions energy: -40.576 where: short stacking energy: -32.378 Base-Backbone interact. energy: 0.722 local terms energy: -46.364882 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -10.466 flat angles C4'-P-C4' energy: -9.926 flat angles P-C4'-P energy: -5.978 tors. eta vs tors. theta energy: -6.758 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: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -213.162344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.162344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.162344 (E_RNA) where: Base-Base interactions energy: -135.655 where: short stacking energy: -66.388 Base-Backbone interact. energy: -0.020 local terms energy: -77.487415 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -21.482 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: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -203.789205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.789205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.789205 (E_RNA) where: Base-Base interactions energy: -130.594 where: short stacking energy: -64.017 Base-Backbone interact. energy: -0.065 local terms energy: -73.130400 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -16.676 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: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -195.534062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.534062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.534062 (E_RNA) where: Base-Base interactions energy: -116.670 where: short stacking energy: -60.276 Base-Backbone interact. energy: -0.001 local terms energy: -78.863446 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -22.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -167.887082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.887082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.887082 (E_RNA) where: Base-Base interactions energy: -102.508 where: short stacking energy: -60.992 Base-Backbone interact. energy: 0.618 local terms energy: -65.997106 where: bonds (distance) C4'-P energy: -10.497 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -14.355 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: 382 Temperature: 1.100000 Total energy: -159.912574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.912574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.912574 (E_RNA) where: Base-Base interactions energy: -92.726 where: short stacking energy: -55.357 Base-Backbone interact. energy: -0.146 local terms energy: -67.040772 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -12.375 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -16.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -97.523306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.523306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.523306 (E_RNA) where: Base-Base interactions energy: -37.117 where: short stacking energy: -37.117 Base-Backbone interact. energy: 0.270 local terms energy: -60.676119 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -10.122 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -7.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -92.448085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.448085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.448085 (E_RNA) where: Base-Base interactions energy: -33.920 where: short stacking energy: -33.920 Base-Backbone interact. energy: 0.147 local terms energy: -58.674510 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -11.877 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -4.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -88.508986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.508986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.508986 (E_RNA) where: Base-Base interactions energy: -39.354 where: short stacking energy: -32.181 Base-Backbone interact. energy: -0.048 local terms energy: -49.107340 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -3.754 tors. eta vs tors. theta energy: -2.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -78.512617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.512617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.512617 (E_RNA) where: Base-Base interactions energy: -32.473 where: short stacking energy: -32.473 Base-Backbone interact. energy: 0.210 local terms energy: -46.249590 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -7.250 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -3.079 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: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -74.028805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.028805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.028805 (E_RNA) where: Base-Base interactions energy: -24.996 where: short stacking energy: -24.542 Base-Backbone interact. energy: -0.585 local terms energy: -48.447815 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -12.440 flat angles P-C4'-P energy: -7.504 tors. eta vs tors. theta energy: 0.678 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: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -211.884666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.884666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.884666 (E_RNA) where: Base-Base interactions energy: -126.462 where: short stacking energy: -75.290 Base-Backbone interact. energy: -0.005 local terms energy: -85.417660 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -19.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -203.914325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.914325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.914325 (E_RNA) where: Base-Base interactions energy: -133.188 where: short stacking energy: -58.470 Base-Backbone interact. energy: -0.087 local terms energy: -70.639892 where: bonds (distance) C4'-P energy: -11.521 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -15.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -202.270975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.270975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.270975 (E_RNA) where: Base-Base interactions energy: -133.758 where: short stacking energy: -61.989 Base-Backbone interact. energy: -0.136 local terms energy: -68.376445 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -18.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -160.693719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.693719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.693719 (E_RNA) where: Base-Base interactions energy: -90.827 where: short stacking energy: -50.373 Base-Backbone interact. energy: -0.200 local terms energy: -69.666780 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -11.354 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -14.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -152.429552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.429552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.429552 (E_RNA) where: Base-Base interactions energy: -87.990 where: short stacking energy: -50.489 Base-Backbone interact. energy: 1.124 local terms energy: -65.563111 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -9.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -105.215271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.215271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.215271 (E_RNA) where: Base-Base interactions energy: -45.466 where: short stacking energy: -38.315 Base-Backbone interact. energy: -0.003 local terms energy: -59.746067 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -13.412 flat angles P-C4'-P energy: -6.856 tors. eta vs tors. theta energy: -10.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -99.521984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.521984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.521984 (E_RNA) where: Base-Base interactions energy: -35.466 where: short stacking energy: -35.466 Base-Backbone interact. energy: -0.089 local terms energy: -63.967498 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -5.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -93.345237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.345237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.345237 (E_RNA) where: Base-Base interactions energy: -43.608 where: short stacking energy: -20.537 Base-Backbone interact. energy: -0.104 local terms energy: -49.632713 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: 1.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -84.635520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.635520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.635520 (E_RNA) where: Base-Base interactions energy: -40.008 where: short stacking energy: -30.215 Base-Backbone interact. energy: -0.305 local terms energy: -44.321814 where: bonds (distance) C4'-P energy: -9.425 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -10.054 flat angles P-C4'-P energy: -6.814 tors. eta vs tors. theta energy: -3.534 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: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -79.046414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.046414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.046414 (E_RNA) where: Base-Base interactions energy: -31.162 where: short stacking energy: -20.116 Base-Backbone interact. energy: -1.271 local terms energy: -46.613389 where: bonds (distance) C4'-P energy: -11.056 bonds (distance) P-C4' energy: -13.058 flat angles C4'-P-C4' energy: -7.280 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -3.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -200.442901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.442901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.442901 (E_RNA) where: Base-Base interactions energy: -129.608 where: short stacking energy: -54.986 Base-Backbone interact. energy: -0.149 local terms energy: -70.686008 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -12.611 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -14.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -205.817269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.817269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.817269 (E_RNA) where: Base-Base interactions energy: -128.586 where: short stacking energy: -67.811 Base-Backbone interact. energy: -0.000 local terms energy: -77.231174 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -20.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -198.068490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.068490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.068490 (E_RNA) where: Base-Base interactions energy: -125.003 where: short stacking energy: -62.345 Base-Backbone interact. energy: -0.765 local terms energy: -72.301278 where: bonds (distance) C4'-P energy: -11.090 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -16.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -179.518796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.518796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.518796 (E_RNA) where: Base-Base interactions energy: -108.644 where: short stacking energy: -60.372 Base-Backbone interact. energy: -0.012 local terms energy: -70.863185 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -17.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -158.729486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.729486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.729486 (E_RNA) where: Base-Base interactions energy: -90.820 where: short stacking energy: -53.786 Base-Backbone interact. energy: -0.406 local terms energy: -67.502885 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -11.276 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: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -96.663793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.663793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.663793 (E_RNA) where: Base-Base interactions energy: -41.235 where: short stacking energy: -38.694 Base-Backbone interact. energy: -0.229 local terms energy: -55.200212 where: bonds (distance) C4'-P energy: -11.050 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -12.004 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -7.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -128.146512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.146512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.146512 (E_RNA) where: Base-Base interactions energy: -76.808 where: short stacking energy: -39.702 Base-Backbone interact. energy: -0.316 local terms energy: -51.022504 where: bonds (distance) C4'-P energy: -11.234 bonds (distance) P-C4' energy: -10.201 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: -8.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -122.489069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.489069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.489069 (E_RNA) where: Base-Base interactions energy: -66.952 where: short stacking energy: -35.013 Base-Backbone interact. energy: -0.102 local terms energy: -55.435591 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -8.703 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -9.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -76.233964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.233964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.233964 (E_RNA) where: Base-Base interactions energy: -37.745 where: short stacking energy: -13.990 Base-Backbone interact. energy: -0.470 local terms energy: -38.019094 where: bonds (distance) C4'-P energy: -7.880 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -10.886 flat angles P-C4'-P energy: -13.085 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: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -84.835293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.835293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.835293 (E_RNA) where: Base-Base interactions energy: -37.834 where: short stacking energy: -22.165 Base-Backbone interact. energy: 0.462 local terms energy: -47.463391 where: bonds (distance) C4'-P energy: -12.327 bonds (distance) P-C4' energy: -12.577 flat angles C4'-P-C4' energy: -12.436 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -1.927 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: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -203.839893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.839893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.839893 (E_RNA) where: Base-Base interactions energy: -137.895 where: short stacking energy: -56.734 Base-Backbone interact. energy: -0.144 local terms energy: -65.801345 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -11.160 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -11.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -209.745237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.745237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.745237 (E_RNA) where: Base-Base interactions energy: -131.418 where: short stacking energy: -66.346 Base-Backbone interact. energy: -0.014 local terms energy: -78.313226 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -8.465 tors. eta vs tors. theta energy: -18.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -205.860778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.860778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.860778 (E_RNA) where: Base-Base interactions energy: -131.161 where: short stacking energy: -59.818 Base-Backbone interact. energy: -0.003 local terms energy: -74.697254 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -16.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -168.566337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.566337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.566337 (E_RNA) where: Base-Base interactions energy: -105.846 where: short stacking energy: -61.406 Base-Backbone interact. energy: -0.107 local terms energy: -62.613127 where: bonds (distance) C4'-P energy: -11.562 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -12.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -162.120790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.120790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.120790 (E_RNA) where: Base-Base interactions energy: -95.723 where: short stacking energy: -48.029 Base-Backbone interact. energy: -0.203 local terms energy: -66.195405 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -13.116 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -14.822 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: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -86.138047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.138047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.138047 (E_RNA) where: Base-Base interactions energy: -35.795 where: short stacking energy: -35.457 Base-Backbone interact. energy: -0.236 local terms energy: -50.107270 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -5.971 tors. eta vs tors. theta energy: -3.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -89.203020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.203020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.203020 (E_RNA) where: Base-Base interactions energy: -33.424 where: short stacking energy: -30.102 Base-Backbone interact. energy: -0.171 local terms energy: -55.608414 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -10.952 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -7.023 tors. eta vs tors. theta energy: -8.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -114.840503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.840503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.840503 (E_RNA) where: Base-Base interactions energy: -67.071 where: short stacking energy: -36.795 Base-Backbone interact. energy: -0.062 local terms energy: -47.707764 where: bonds (distance) C4'-P energy: -9.286 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -4.752 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -8.973 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: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -82.329830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.329830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.329830 (E_RNA) where: Base-Base interactions energy: -30.960 where: short stacking energy: -27.083 Base-Backbone interact. energy: -0.174 local terms energy: -51.196178 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: 1.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -87.094015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.094015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.094015 (E_RNA) where: Base-Base interactions energy: -32.844 where: short stacking energy: -31.587 Base-Backbone interact. energy: 0.329 local terms energy: -54.578282 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -2.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -214.570947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.570947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.570947 (E_RNA) where: Base-Base interactions energy: -133.734 where: short stacking energy: -74.224 Base-Backbone interact. energy: -0.339 local terms energy: -80.498121 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -22.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -191.197665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.197665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.197665 (E_RNA) where: Base-Base interactions energy: -122.890 where: short stacking energy: -67.082 Base-Backbone interact. energy: -0.100 local terms energy: -68.208120 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -13.017 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -13.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -205.297393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.297393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.297393 (E_RNA) where: Base-Base interactions energy: -128.313 where: short stacking energy: -61.879 Base-Backbone interact. energy: -0.242 local terms energy: -76.741720 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -12.148 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -20.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -169.781015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.781015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.781015 (E_RNA) where: Base-Base interactions energy: -110.990 where: short stacking energy: -63.046 Base-Backbone interact. energy: 0.668 local terms energy: -59.459284 where: bonds (distance) C4'-P energy: -8.617 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -12.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -158.323143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.323143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.323143 (E_RNA) where: Base-Base interactions energy: -101.352 where: short stacking energy: -51.216 Base-Backbone interact. energy: -0.033 local terms energy: -56.938405 where: bonds (distance) C4'-P energy: -7.443 bonds (distance) P-C4' energy: -12.236 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -12.549 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: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -96.673324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.673324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.673324 (E_RNA) where: Base-Base interactions energy: -34.791 where: short stacking energy: -34.364 Base-Backbone interact. energy: -0.082 local terms energy: -61.800518 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -10.545 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -9.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -106.417946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.417946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.417946 (E_RNA) where: Base-Base interactions energy: -54.013 where: short stacking energy: -41.642 Base-Backbone interact. energy: -0.259 local terms energy: -52.145272 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -8.795 flat angles P-C4'-P energy: -5.389 tors. eta vs tors. theta energy: -10.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -85.219027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.219027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.219027 (E_RNA) where: Base-Base interactions energy: -36.651 where: short stacking energy: -23.033 Base-Backbone interact. energy: -0.083 local terms energy: -48.485534 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -13.714 flat angles C4'-P-C4' energy: -8.939 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: 1.028 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: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -83.352452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.352452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.352452 (E_RNA) where: Base-Base interactions energy: -34.104 where: short stacking energy: -24.654 Base-Backbone interact. energy: -0.379 local terms energy: -48.869064 where: bonds (distance) C4'-P energy: -11.557 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: 0.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -89.582031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.582031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.582031 (E_RNA) where: Base-Base interactions energy: -39.628 where: short stacking energy: -24.100 Base-Backbone interact. energy: -0.231 local terms energy: -49.722466 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -12.036 flat angles P-C4'-P energy: -6.336 tors. eta vs tors. theta energy: -2.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -219.140058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.140058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.140058 (E_RNA) where: Base-Base interactions energy: -145.896 where: short stacking energy: -63.204 Base-Backbone interact. energy: -0.035 local terms energy: -73.208957 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -17.154 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: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -217.064459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.064459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.064459 (E_RNA) where: Base-Base interactions energy: -136.396 where: short stacking energy: -75.567 Base-Backbone interact. energy: -0.062 local terms energy: -80.606762 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -22.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -203.559486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.559486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.559486 (E_RNA) where: Base-Base interactions energy: -130.830 where: short stacking energy: -74.280 Base-Backbone interact. energy: -0.015 local terms energy: -72.714683 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -17.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -170.015429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.015429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.015429 (E_RNA) where: Base-Base interactions energy: -101.908 where: short stacking energy: -60.977 Base-Backbone interact. energy: -0.076 local terms energy: -68.031009 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -13.468 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -17.685 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: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -159.219371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.219371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.219371 (E_RNA) where: Base-Base interactions energy: -102.536 where: short stacking energy: -52.778 Base-Backbone interact. energy: -0.761 local terms energy: -55.922726 where: bonds (distance) C4'-P energy: -10.282 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -5.491 tors. eta vs tors. theta energy: -11.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -110.172352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.172352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.172352 (E_RNA) where: Base-Base interactions energy: -56.921 where: short stacking energy: -50.596 Base-Backbone interact. energy: -0.199 local terms energy: -53.051657 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -13.668 flat angles C4'-P-C4' energy: -11.829 flat angles P-C4'-P energy: -3.918 tors. eta vs tors. theta energy: -10.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -94.878639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.878639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.878639 (E_RNA) where: Base-Base interactions energy: -44.989 where: short stacking energy: -44.989 Base-Backbone interact. energy: -0.003 local terms energy: -49.886627 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -11.569 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -1.556 tors. eta vs tors. theta energy: -7.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -118.952732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.952732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.952732 (E_RNA) where: Base-Base interactions energy: -62.889 where: short stacking energy: -36.671 Base-Backbone interact. energy: -0.111 local terms energy: -55.952721 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -12.121 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -8.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -82.844318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.844318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.844318 (E_RNA) where: Base-Base interactions energy: -30.245 where: short stacking energy: -27.806 Base-Backbone interact. energy: -0.232 local terms energy: -52.367945 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -10.023 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -4.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -82.242262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.242262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.242262 (E_RNA) where: Base-Base interactions energy: -24.802 where: short stacking energy: -25.024 Base-Backbone interact. energy: -0.825 local terms energy: -56.614887 where: bonds (distance) C4'-P energy: -10.612 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -5.669 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: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -208.525573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.525573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.525573 (E_RNA) where: Base-Base interactions energy: -131.945 where: short stacking energy: -62.022 Base-Backbone interact. energy: -0.110 local terms energy: -76.470767 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: -21.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -209.430593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.430593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.430593 (E_RNA) where: Base-Base interactions energy: -133.232 where: short stacking energy: -60.732 Base-Backbone interact. energy: -0.036 local terms energy: -76.162610 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -12.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -206.746110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.746110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.746110 (E_RNA) where: Base-Base interactions energy: -135.844 where: short stacking energy: -70.384 Base-Backbone interact. energy: -0.002 local terms energy: -70.900100 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -16.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -164.915450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.915450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.915450 (E_RNA) where: Base-Base interactions energy: -97.848 where: short stacking energy: -65.799 Base-Backbone interact. energy: -0.044 local terms energy: -67.023715 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -10.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -174.851107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.851107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.851107 (E_RNA) where: Base-Base interactions energy: -104.123 where: short stacking energy: -55.941 Base-Backbone interact. energy: -0.069 local terms energy: -70.659578 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -5.469 tors. eta vs tors. theta energy: -18.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -99.694605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.694605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.694605 (E_RNA) where: Base-Base interactions energy: -47.453 where: short stacking energy: -40.695 Base-Backbone interact. energy: -0.012 local terms energy: -52.229575 where: bonds (distance) C4'-P energy: -6.986 bonds (distance) P-C4' energy: -13.199 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -6.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -113.537329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.537329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.537329 (E_RNA) where: Base-Base interactions energy: -58.773 where: short stacking energy: -28.674 Base-Backbone interact. energy: -0.212 local terms energy: -54.552079 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -13.822 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -5.312 tors. eta vs tors. theta energy: -5.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -83.017276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.017276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.017276 (E_RNA) where: Base-Base interactions energy: -32.446 where: short stacking energy: -29.760 Base-Backbone interact. energy: -0.108 local terms energy: -50.463929 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -12.584 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -5.663 tors. eta vs tors. theta energy: -3.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -85.198712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.198712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.198712 (E_RNA) where: Base-Base interactions energy: -29.659 where: short stacking energy: -29.659 Base-Backbone interact. energy: -0.054 local terms energy: -55.486317 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -5.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -77.836281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.836281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.836281 (E_RNA) where: Base-Base interactions energy: -37.015 where: short stacking energy: -20.379 Base-Backbone interact. energy: -0.188 local terms energy: -40.632964 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -7.914 flat angles P-C4'-P energy: -3.473 tors. eta vs tors. theta energy: 3.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -206.829705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.829705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.829705 (E_RNA) where: Base-Base interactions energy: -136.047 where: short stacking energy: -65.380 Base-Backbone interact. energy: -0.075 local terms energy: -70.706979 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -13.209 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -19.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -210.482653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.482653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.482653 (E_RNA) where: Base-Base interactions energy: -137.978 where: short stacking energy: -63.498 Base-Backbone interact. energy: -0.217 local terms energy: -72.287991 where: bonds (distance) C4'-P energy: -11.896 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -6.620 tors. eta vs tors. theta energy: -18.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -204.632367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.632367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.632367 (E_RNA) where: Base-Base interactions energy: -136.743 where: short stacking energy: -61.522 Base-Backbone interact. energy: -0.063 local terms energy: -67.826015 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -16.330 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: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -174.490646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.490646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.490646 (E_RNA) where: Base-Base interactions energy: -109.296 where: short stacking energy: -59.681 Base-Backbone interact. energy: -0.096 local terms energy: -65.098587 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -12.971 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -12.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -150.934849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.934849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.934849 (E_RNA) where: Base-Base interactions energy: -91.771 where: short stacking energy: -47.910 Base-Backbone interact. energy: -0.031 local terms energy: -59.133548 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -11.570 flat angles P-C4'-P energy: -7.310 tors. eta vs tors. theta energy: -12.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -102.960542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.960542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.960542 (E_RNA) where: Base-Base interactions energy: -55.724 where: short stacking energy: -34.406 Base-Backbone interact. energy: -0.650 local terms energy: -46.586007 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -11.999 flat angles P-C4'-P energy: -4.699 tors. eta vs tors. theta energy: -0.463 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: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -89.059273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.059273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.059273 (E_RNA) where: Base-Base interactions energy: -35.703 where: short stacking energy: -34.800 Base-Backbone interact. energy: 0.485 local terms energy: -53.841845 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -13.449 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -2.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -81.205873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.205873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.205873 (E_RNA) where: Base-Base interactions energy: -33.093 where: short stacking energy: -27.188 Base-Backbone interact. energy: -0.117 local terms energy: -47.995582 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -4.818 tors. eta vs tors. theta energy: 0.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -88.716873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.716873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.716873 (E_RNA) where: Base-Base interactions energy: -42.275 where: short stacking energy: -39.613 Base-Backbone interact. energy: -0.280 local terms energy: -46.162544 where: bonds (distance) C4'-P energy: -11.436 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -8.239 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -4.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -83.979666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.979666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.979666 (E_RNA) where: Base-Base interactions energy: -33.004 where: short stacking energy: -22.591 Base-Backbone interact. energy: 0.060 local terms energy: -51.035307 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -11.928 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -1.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -212.476683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.476683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.476683 (E_RNA) where: Base-Base interactions energy: -138.008 where: short stacking energy: -69.497 Base-Backbone interact. energy: -0.096 local terms energy: -74.372708 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -17.159 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: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -213.341980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.341980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.341980 (E_RNA) where: Base-Base interactions energy: -138.457 where: short stacking energy: -70.585 Base-Backbone interact. energy: -0.014 local terms energy: -74.871188 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -20.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -200.307442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.307442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.307442 (E_RNA) where: Base-Base interactions energy: -126.898 where: short stacking energy: -52.374 Base-Backbone interact. energy: -0.082 local terms energy: -73.326950 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -12.905 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -14.770 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: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -167.842019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.842019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.842019 (E_RNA) where: Base-Base interactions energy: -96.621 where: short stacking energy: -61.449 Base-Backbone interact. energy: -0.004 local terms energy: -71.216734 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -17.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -151.848102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.848102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.848102 (E_RNA) where: Base-Base interactions energy: -91.509 where: short stacking energy: -40.991 Base-Backbone interact. energy: -2.286 local terms energy: -58.053001 where: bonds (distance) C4'-P energy: -11.904 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -12.759 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -10.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -108.630623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.630623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.630623 (E_RNA) where: Base-Base interactions energy: -50.233 where: short stacking energy: -36.674 Base-Backbone interact. energy: -0.063 local terms energy: -58.333809 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -11.717 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -12.285 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: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -93.035217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.035217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.035217 (E_RNA) where: Base-Base interactions energy: -31.775 where: short stacking energy: -30.141 Base-Backbone interact. energy: 0.037 local terms energy: -61.297306 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -1.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -88.941726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.941726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.941726 (E_RNA) where: Base-Base interactions energy: -36.858 where: short stacking energy: -37.817 Base-Backbone interact. energy: -0.129 local terms energy: -51.954584 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -1.053 tors. eta vs tors. theta energy: -6.128 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: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -83.306628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.306628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.306628 (E_RNA) where: Base-Base interactions energy: -43.945 where: short stacking energy: -32.072 Base-Backbone interact. energy: -1.111 local terms energy: -38.250815 where: bonds (distance) C4'-P energy: -9.995 bonds (distance) P-C4' energy: -10.221 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -5.731 tors. eta vs tors. theta energy: 1.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -93.321393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.321393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.321393 (E_RNA) where: Base-Base interactions energy: -50.848 where: short stacking energy: -24.619 Base-Backbone interact. energy: -0.218 local terms energy: -42.255176 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -11.327 flat angles C4'-P-C4' energy: -11.068 flat angles P-C4'-P energy: -7.048 tors. eta vs tors. theta energy: 0.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -216.648684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.648684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.648684 (E_RNA) where: Base-Base interactions energy: -140.010 where: short stacking energy: -64.281 Base-Backbone interact. energy: -0.384 local terms energy: -76.254812 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -13.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -204.769116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.769116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.769116 (E_RNA) where: Base-Base interactions energy: -129.103 where: short stacking energy: -60.409 Base-Backbone interact. energy: -0.077 local terms energy: -75.589353 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -17.733 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: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -199.116665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.116665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.116665 (E_RNA) where: Base-Base interactions energy: -130.403 where: short stacking energy: -56.290 Base-Backbone interact. energy: -0.038 local terms energy: -68.675994 where: bonds (distance) C4'-P energy: -10.583 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -18.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -172.267802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.267802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.267802 (E_RNA) where: Base-Base interactions energy: -103.781 where: short stacking energy: -54.158 Base-Backbone interact. energy: -0.031 local terms energy: -68.456245 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -10.459 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -16.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -168.864150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.864150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.864150 (E_RNA) where: Base-Base interactions energy: -102.232 where: short stacking energy: -55.876 Base-Backbone interact. energy: 1.421 local terms energy: -68.053273 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -13.942 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -15.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -107.755896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.755896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.755896 (E_RNA) where: Base-Base interactions energy: -41.790 where: short stacking energy: -41.656 Base-Backbone interact. energy: -0.051 local terms energy: -65.914806 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -9.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -106.145829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.145829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.145829 (E_RNA) where: Base-Base interactions energy: -52.050 where: short stacking energy: -47.425 Base-Backbone interact. energy: -0.088 local terms energy: -54.007366 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -8.059 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -8.571 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: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -89.900308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.900308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.900308 (E_RNA) where: Base-Base interactions energy: -51.230 where: short stacking energy: -30.870 Base-Backbone interact. energy: 1.033 local terms energy: -39.703151 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -10.415 flat angles C4'-P-C4' energy: -8.081 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -1.032 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: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -105.014773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.014773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.014773 (E_RNA) where: Base-Base interactions energy: -52.041 where: short stacking energy: -26.396 Base-Backbone interact. energy: -0.516 local terms energy: -52.457494 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -12.179 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -1.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -79.996321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.996321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.996321 (E_RNA) where: Base-Base interactions energy: -29.455 where: short stacking energy: -29.455 Base-Backbone interact. energy: -0.792 local terms energy: -49.749434 where: bonds (distance) C4'-P energy: -10.800 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -7.067 tors. eta vs tors. theta energy: -2.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -210.230961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.230961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.230961 (E_RNA) where: Base-Base interactions energy: -148.467 where: short stacking energy: -59.161 Base-Backbone interact. energy: -1.548 local terms energy: -60.215830 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -11.405 flat angles C4'-P-C4' energy: -13.228 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -12.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -197.909315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.909315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.909315 (E_RNA) where: Base-Base interactions energy: -127.691 where: short stacking energy: -68.613 Base-Backbone interact. energy: -0.008 local terms energy: -70.210854 where: bonds (distance) C4'-P energy: -9.073 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -19.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -210.929837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.929837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.929837 (E_RNA) where: Base-Base interactions energy: -142.081 where: short stacking energy: -69.094 Base-Backbone interact. energy: -0.041 local terms energy: -68.807846 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -9.637 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -18.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -158.868130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.868130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.868130 (E_RNA) where: Base-Base interactions energy: -98.022 where: short stacking energy: -39.331 Base-Backbone interact. energy: 0.494 local terms energy: -61.340234 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -11.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -158.847901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.847901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.847901 (E_RNA) where: Base-Base interactions energy: -94.786 where: short stacking energy: -56.923 Base-Backbone interact. energy: -0.787 local terms energy: -63.274952 where: bonds (distance) C4'-P energy: -8.847 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -15.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -102.388472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.388472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.388472 (E_RNA) where: Base-Base interactions energy: -43.217 where: short stacking energy: -43.217 Base-Backbone interact. energy: -0.023 local terms energy: -59.147902 where: bonds (distance) C4'-P energy: -11.321 bonds (distance) P-C4' energy: -10.655 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -11.706 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: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -101.909531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.909531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.909531 (E_RNA) where: Base-Base interactions energy: -41.115 where: short stacking energy: -31.554 Base-Backbone interact. energy: -0.040 local terms energy: -60.754161 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -12.360 flat angles C4'-P-C4' energy: -12.104 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -10.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -92.102686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.102686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.102686 (E_RNA) where: Base-Base interactions energy: -39.075 where: short stacking energy: -34.912 Base-Backbone interact. energy: -0.721 local terms energy: -52.306138 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -8.167 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -6.112 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: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -95.823305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.823305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.823305 (E_RNA) where: Base-Base interactions energy: -37.720 where: short stacking energy: -37.720 Base-Backbone interact. energy: -0.189 local terms energy: -57.914327 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -7.284 tors. eta vs tors. theta energy: -5.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -80.003587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.003587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.003587 (E_RNA) where: Base-Base interactions energy: -30.810 where: short stacking energy: -27.918 Base-Backbone interact. energy: -0.089 local terms energy: -49.104416 where: bonds (distance) C4'-P energy: -11.081 bonds (distance) P-C4' energy: -13.079 flat angles C4'-P-C4' energy: -10.926 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -3.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -214.233587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.233587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.233587 (E_RNA) where: Base-Base interactions energy: -138.662 where: short stacking energy: -61.362 Base-Backbone interact. energy: -0.021 local terms energy: -75.550553 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -15.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -202.064224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.064224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.064224 (E_RNA) where: Base-Base interactions energy: -129.410 where: short stacking energy: -63.561 Base-Backbone interact. energy: -0.505 local terms energy: -72.149404 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -12.438 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -16.094 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: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -200.116545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.116545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.116545 (E_RNA) where: Base-Base interactions energy: -134.900 where: short stacking energy: -66.323 Base-Backbone interact. energy: -0.108 local terms energy: -65.108489 where: bonds (distance) C4'-P energy: -10.136 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -4.784 tors. eta vs tors. theta energy: -17.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -155.569647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.569647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.569647 (E_RNA) where: Base-Base interactions energy: -100.082 where: short stacking energy: -50.896 Base-Backbone interact. energy: -0.061 local terms energy: -55.426398 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -11.708 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -4.219 tors. eta vs tors. theta energy: -13.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -138.678374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.678374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.678374 (E_RNA) where: Base-Base interactions energy: -80.536 where: short stacking energy: -46.971 Base-Backbone interact. energy: 0.665 local terms energy: -58.807436 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -5.207 tors. eta vs tors. theta energy: -6.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -107.242453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.242453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.242453 (E_RNA) where: Base-Base interactions energy: -41.746 where: short stacking energy: -40.140 Base-Backbone interact. energy: -0.846 local terms energy: -64.650894 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -11.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -96.041273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.041273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.041273 (E_RNA) where: Base-Base interactions energy: -39.379 where: short stacking energy: -32.211 Base-Backbone interact. energy: 0.767 local terms energy: -57.429664 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -10.051 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -5.460 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: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -95.367628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.367628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.367628 (E_RNA) where: Base-Base interactions energy: -48.030 where: short stacking energy: -37.904 Base-Backbone interact. energy: -0.097 local terms energy: -47.241406 where: bonds (distance) C4'-P energy: -11.827 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -11.452 flat angles P-C4'-P energy: -5.325 tors. eta vs tors. theta energy: -4.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -77.040984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.040984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.040984 (E_RNA) where: Base-Base interactions energy: -26.412 where: short stacking energy: -21.068 Base-Backbone interact. energy: -0.385 local terms energy: -50.243506 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -11.215 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: 0.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -78.842310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.842310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.842310 (E_RNA) where: Base-Base interactions energy: -31.105 where: short stacking energy: -29.342 Base-Backbone interact. energy: -0.211 local terms energy: -47.526920 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -11.555 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: -0.960 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: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -216.522578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.522578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.522578 (E_RNA) where: Base-Base interactions energy: -140.205 where: short stacking energy: -63.628 Base-Backbone interact. energy: -0.003 local terms energy: -76.314931 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -18.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -206.713409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.713409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.713409 (E_RNA) where: Base-Base interactions energy: -127.015 where: short stacking energy: -70.156 Base-Backbone interact. energy: -0.025 local terms energy: -79.673871 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -20.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -197.635776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.635776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.635776 (E_RNA) where: Base-Base interactions energy: -121.197 where: short stacking energy: -64.268 Base-Backbone interact. energy: -0.022 local terms energy: -76.417644 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -18.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -166.086652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.086652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.086652 (E_RNA) where: Base-Base interactions energy: -96.735 where: short stacking energy: -53.618 Base-Backbone interact. energy: -0.169 local terms energy: -69.181906 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -10.285 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: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -146.342075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.342075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.342075 (E_RNA) where: Base-Base interactions energy: -85.967 where: short stacking energy: -46.513 Base-Backbone interact. energy: 0.809 local terms energy: -61.184223 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: -9.187 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: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -107.533120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.533120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.533120 (E_RNA) where: Base-Base interactions energy: -48.338 where: short stacking energy: -32.231 Base-Backbone interact. energy: -1.482 local terms energy: -57.713683 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -12.817 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -4.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -93.286893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.286893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.286893 (E_RNA) where: Base-Base interactions energy: -35.155 where: short stacking energy: -28.798 Base-Backbone interact. energy: -0.571 local terms energy: -57.560472 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -12.644 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -4.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -95.315852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.315852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.315852 (E_RNA) where: Base-Base interactions energy: -43.306 where: short stacking energy: -29.238 Base-Backbone interact. energy: -0.135 local terms energy: -51.874438 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -1.298 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: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -88.675099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.675099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.675099 (E_RNA) where: Base-Base interactions energy: -45.283 where: short stacking energy: -21.937 Base-Backbone interact. energy: -0.328 local terms energy: -43.063371 where: bonds (distance) C4'-P energy: -11.558 bonds (distance) P-C4' energy: -11.318 flat angles C4'-P-C4' energy: -11.609 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -1.360 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: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -75.383306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.383306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.383306 (E_RNA) where: Base-Base interactions energy: -38.119 where: short stacking energy: -33.902 Base-Backbone interact. energy: 5.390 local terms energy: -42.654496 where: bonds (distance) C4'-P energy: -9.652 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -11.489 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: 3.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -216.771839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.771839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.771839 (E_RNA) where: Base-Base interactions energy: -138.714 where: short stacking energy: -60.462 Base-Backbone interact. energy: -0.021 local terms energy: -78.036775 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -18.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -202.343878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.343878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.343878 (E_RNA) where: Base-Base interactions energy: -123.928 where: short stacking energy: -78.125 Base-Backbone interact. energy: -0.002 local terms energy: -78.414269 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -24.350 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: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -200.165439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.165439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.165439 (E_RNA) where: Base-Base interactions energy: -126.878 where: short stacking energy: -66.755 Base-Backbone interact. energy: -0.159 local terms energy: -73.128208 where: bonds (distance) C4'-P energy: -12.904 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -19.451 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: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -164.919451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.919451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.919451 (E_RNA) where: Base-Base interactions energy: -100.732 where: short stacking energy: -36.668 Base-Backbone interact. energy: -0.134 local terms energy: -64.054189 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -3.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -166.104289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.104289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.104289 (E_RNA) where: Base-Base interactions energy: -102.276 where: short stacking energy: -54.006 Base-Backbone interact. energy: -0.700 local terms energy: -63.128192 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -9.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -155.889954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.889954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.889954 (E_RNA) where: Base-Base interactions energy: -93.490 where: short stacking energy: -54.222 Base-Backbone interact. energy: -0.377 local terms energy: -62.023066 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -8.820 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -14.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -105.539182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.539182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.539182 (E_RNA) where: Base-Base interactions energy: -56.109 where: short stacking energy: -29.451 Base-Backbone interact. energy: -1.428 local terms energy: -48.002390 where: bonds (distance) C4'-P energy: -8.940 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -13.273 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -3.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -94.237392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.237392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.237392 (E_RNA) where: Base-Base interactions energy: -46.679 where: short stacking energy: -24.218 Base-Backbone interact. energy: -0.558 local terms energy: -46.999946 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -11.920 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: 1.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -84.602359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.602359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.602359 (E_RNA) where: Base-Base interactions energy: -39.158 where: short stacking energy: -19.205 Base-Backbone interact. energy: -0.260 local terms energy: -45.184181 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -10.168 flat angles P-C4'-P energy: -2.126 tors. eta vs tors. theta energy: -4.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -69.043386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.043386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.043386 (E_RNA) where: Base-Base interactions energy: -22.185 where: short stacking energy: -22.185 Base-Backbone interact. energy: -0.206 local terms energy: -46.652055 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -10.858 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: 2.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -214.622754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.622754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.622754 (E_RNA) where: Base-Base interactions energy: -132.265 where: short stacking energy: -68.533 Base-Backbone interact. energy: -0.041 local terms energy: -82.316849 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -22.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -214.978707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.978707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.978707 (E_RNA) where: Base-Base interactions energy: -143.059 where: short stacking energy: -71.010 Base-Backbone interact. energy: -1.158 local terms energy: -70.761592 where: bonds (distance) C4'-P energy: -10.810 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -16.625 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: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -196.217086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.217086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.217086 (E_RNA) where: Base-Base interactions energy: -131.544 where: short stacking energy: -64.173 Base-Backbone interact. energy: -0.142 local terms energy: -64.530613 where: bonds (distance) C4'-P energy: -11.246 bonds (distance) P-C4' energy: -12.531 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -14.693 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: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -187.589363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.589363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.589363 (E_RNA) where: Base-Base interactions energy: -122.517 where: short stacking energy: -48.566 Base-Backbone interact. energy: -0.013 local terms energy: -65.059701 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -13.545 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -9.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -185.053622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.053622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.053622 (E_RNA) where: Base-Base interactions energy: -114.060 where: short stacking energy: -65.573 Base-Backbone interact. energy: -1.573 local terms energy: -69.421437 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -17.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -170.844864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.844864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.844864 (E_RNA) where: Base-Base interactions energy: -102.334 where: short stacking energy: -55.085 Base-Backbone interact. energy: -0.584 local terms energy: -67.927120 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -10.790 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -14.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -97.914395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.914395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.914395 (E_RNA) where: Base-Base interactions energy: -42.629 where: short stacking energy: -30.955 Base-Backbone interact. energy: -0.002 local terms energy: -55.283046 where: bonds (distance) C4'-P energy: -11.134 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -12.696 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -6.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -86.490145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.490145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.490145 (E_RNA) where: Base-Base interactions energy: -34.004 where: short stacking energy: -27.967 Base-Backbone interact. energy: 1.038 local terms energy: -53.524000 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -1.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -120.179861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.179861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.179861 (E_RNA) where: Base-Base interactions energy: -62.203 where: short stacking energy: -36.832 Base-Backbone interact. energy: -0.101 local terms energy: -57.876157 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -11.486 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -2.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -79.730149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.730149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.730149 (E_RNA) where: Base-Base interactions energy: -27.924 where: short stacking energy: -17.258 Base-Backbone interact. energy: -0.993 local terms energy: -50.813319 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -11.305 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: -4.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -216.761681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.761681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.761681 (E_RNA) where: Base-Base interactions energy: -132.413 where: short stacking energy: -67.003 Base-Backbone interact. energy: -0.049 local terms energy: -84.299723 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -22.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -209.257061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.257061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.257061 (E_RNA) where: Base-Base interactions energy: -132.182 where: short stacking energy: -61.054 Base-Backbone interact. energy: -0.328 local terms energy: -76.747387 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -15.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -191.755187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.755187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.755187 (E_RNA) where: Base-Base interactions energy: -119.931 where: short stacking energy: -70.834 Base-Backbone interact. energy: -0.022 local terms energy: -71.802643 where: bonds (distance) C4'-P energy: -11.492 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -18.940 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: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -165.313404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.313404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.313404 (E_RNA) where: Base-Base interactions energy: -96.592 where: short stacking energy: -51.449 Base-Backbone interact. energy: 2.096 local terms energy: -70.817578 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -12.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -165.676524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.676524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.676524 (E_RNA) where: Base-Base interactions energy: -93.048 where: short stacking energy: -52.514 Base-Backbone interact. energy: -1.122 local terms energy: -71.506926 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -16.302 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: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -164.914673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.914673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.914673 (E_RNA) where: Base-Base interactions energy: -96.683 where: short stacking energy: -61.737 Base-Backbone interact. energy: -0.012 local terms energy: -68.218812 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -17.738 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: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -110.851865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.851865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.851865 (E_RNA) where: Base-Base interactions energy: -48.471 where: short stacking energy: -42.899 Base-Backbone interact. energy: -0.101 local terms energy: -62.279927 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -14.544 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -7.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -102.979244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.979244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.979244 (E_RNA) where: Base-Base interactions energy: -65.307 where: short stacking energy: -45.004 Base-Backbone interact. energy: 0.088 local terms energy: -37.759792 where: bonds (distance) C4'-P energy: -5.834 bonds (distance) P-C4' energy: -13.030 flat angles C4'-P-C4' energy: -8.968 flat angles P-C4'-P energy: -4.674 tors. eta vs tors. theta energy: -5.254 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: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -77.893335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.893335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.893335 (E_RNA) where: Base-Base interactions energy: -26.612 where: short stacking energy: -26.379 Base-Backbone interact. energy: -0.147 local terms energy: -51.134943 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -12.508 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: -1.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -78.546359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.546359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.546359 (E_RNA) where: Base-Base interactions energy: -29.051 where: short stacking energy: -13.834 Base-Backbone interact. energy: -0.700 local terms energy: -48.795377 where: bonds (distance) C4'-P energy: -8.246 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -6.366 tors. eta vs tors. theta energy: -1.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -216.099476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.099476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.099476 (E_RNA) where: Base-Base interactions energy: -133.931 where: short stacking energy: -68.515 Base-Backbone interact. energy: -1.474 local terms energy: -80.694615 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -19.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -215.193993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.193993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.193993 (E_RNA) where: Base-Base interactions energy: -146.389 where: short stacking energy: -60.997 Base-Backbone interact. energy: -0.068 local terms energy: -68.737139 where: bonds (distance) C4'-P energy: -11.604 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -13.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -195.019313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.019313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.019313 (E_RNA) where: Base-Base interactions energy: -121.949 where: short stacking energy: -63.290 Base-Backbone interact. energy: -0.030 local terms energy: -73.040621 where: bonds (distance) C4'-P energy: -12.265 bonds (distance) P-C4' energy: -11.278 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -21.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -171.292120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.292120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.292120 (E_RNA) where: Base-Base interactions energy: -107.848 where: short stacking energy: -51.214 Base-Backbone interact. energy: -0.377 local terms energy: -63.066633 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -11.051 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -8.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -189.699854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.699854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.699854 (E_RNA) where: Base-Base interactions energy: -118.836 where: short stacking energy: -63.269 Base-Backbone interact. energy: 0.571 local terms energy: -71.434820 where: bonds (distance) C4'-P energy: -7.714 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -19.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -158.692791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.692791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.692791 (E_RNA) where: Base-Base interactions energy: -102.232 where: short stacking energy: -58.633 Base-Backbone interact. energy: -0.014 local terms energy: -56.446695 where: bonds (distance) C4'-P energy: -6.589 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -9.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -89.368575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.368575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.368575 (E_RNA) where: Base-Base interactions energy: -34.499 where: short stacking energy: -32.442 Base-Backbone interact. energy: -0.085 local terms energy: -54.784536 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -7.001 tors. eta vs tors. theta energy: -5.587 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: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -89.451921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.451921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.451921 (E_RNA) where: Base-Base interactions energy: -34.330 where: short stacking energy: -29.067 Base-Backbone interact. energy: 0.897 local terms energy: -56.018766 where: bonds (distance) C4'-P energy: -9.530 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -4.592 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: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -77.866432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.866432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.866432 (E_RNA) where: Base-Base interactions energy: -26.319 where: short stacking energy: -23.262 Base-Backbone interact. energy: -0.375 local terms energy: -51.172132 where: bonds (distance) C4'-P energy: -8.380 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -11.706 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -1.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -83.484755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.484755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.484755 (E_RNA) where: Base-Base interactions energy: -31.481 where: short stacking energy: -19.910 Base-Backbone interact. energy: -0.227 local terms energy: -51.776103 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -13.947 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: 0.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -213.455692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.455692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.455692 (E_RNA) where: Base-Base interactions energy: -140.177 where: short stacking energy: -72.942 Base-Backbone interact. energy: -0.211 local terms energy: -73.068571 where: bonds (distance) C4'-P energy: -11.450 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -17.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -213.735474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.735474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.735474 (E_RNA) where: Base-Base interactions energy: -147.245 where: short stacking energy: -63.641 Base-Backbone interact. energy: -0.013 local terms energy: -66.477275 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -13.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -200.261852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.261852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.261852 (E_RNA) where: Base-Base interactions energy: -124.485 where: short stacking energy: -62.766 Base-Backbone interact. energy: -2.209 local terms energy: -73.568347 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -13.285 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -18.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -177.208565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.208565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.208565 (E_RNA) where: Base-Base interactions energy: -106.247 where: short stacking energy: -58.148 Base-Backbone interact. energy: -0.001 local terms energy: -70.960474 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -12.824 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -14.609 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: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -168.827717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.827717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.827717 (E_RNA) where: Base-Base interactions energy: -98.110 where: short stacking energy: -60.050 Base-Backbone interact. energy: -0.041 local terms energy: -70.676513 where: bonds (distance) C4'-P energy: -11.474 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -18.616 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: 399 Temperature: 1.150000 Total energy: -169.496690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.496690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.496690 (E_RNA) where: Base-Base interactions energy: -99.535 where: short stacking energy: -55.572 Base-Backbone interact. energy: -2.394 local terms energy: -67.568232 where: bonds (distance) C4'-P energy: -7.329 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -16.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -80.348215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.348215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.348215 (E_RNA) where: Base-Base interactions energy: -26.467 where: short stacking energy: -24.737 Base-Backbone interact. energy: -0.305 local terms energy: -53.576162 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -10.973 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -3.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -83.492621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.492621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.492621 (E_RNA) where: Base-Base interactions energy: -42.383 where: short stacking energy: -26.502 Base-Backbone interact. energy: 0.522 local terms energy: -41.631399 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -9.211 flat angles C4'-P-C4' energy: -8.227 flat angles P-C4'-P energy: -4.855 tors. eta vs tors. theta energy: -3.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -80.284508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.284508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.284508 (E_RNA) where: Base-Base interactions energy: -29.817 where: short stacking energy: -29.817 Base-Backbone interact. energy: -0.105 local terms energy: -50.362514 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -12.607 flat angles C4'-P-C4' energy: -11.345 flat angles P-C4'-P energy: -5.702 tors. eta vs tors. theta energy: -4.490 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: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -80.896761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.896761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.896761 (E_RNA) where: Base-Base interactions energy: -30.310 where: short stacking energy: -22.240 Base-Backbone interact. energy: -0.686 local terms energy: -49.900747 where: bonds (distance) C4'-P energy: -10.738 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -4.956 tors. eta vs tors. theta energy: -5.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -212.871615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.871615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.871615 (E_RNA) where: Base-Base interactions energy: -136.798 where: short stacking energy: -63.598 Base-Backbone interact. energy: -0.374 local terms energy: -75.699055 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -20.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -210.785031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.785031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.785031 (E_RNA) where: Base-Base interactions energy: -138.827 where: short stacking energy: -59.270 Base-Backbone interact. energy: -0.010 local terms energy: -71.947721 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -12.903 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -15.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -192.551816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.551816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.551816 (E_RNA) where: Base-Base interactions energy: -113.606 where: short stacking energy: -62.106 Base-Backbone interact. energy: -1.423 local terms energy: -77.522802 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -20.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -202.407856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.407856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.407856 (E_RNA) where: Base-Base interactions energy: -127.467 where: short stacking energy: -60.860 Base-Backbone interact. energy: -0.041 local terms energy: -74.900263 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -20.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -173.567297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.567297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.567297 (E_RNA) where: Base-Base interactions energy: -102.828 where: short stacking energy: -59.862 Base-Backbone interact. energy: -0.370 local terms energy: -70.368804 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -15.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -143.963747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.963747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.963747 (E_RNA) where: Base-Base interactions energy: -83.081 where: short stacking energy: -52.379 Base-Backbone interact. energy: -0.654 local terms energy: -60.228208 where: bonds (distance) C4'-P energy: -9.434 bonds (distance) P-C4' energy: -13.096 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -12.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -88.602444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.602444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.602444 (E_RNA) where: Base-Base interactions energy: -30.219 where: short stacking energy: -29.926 Base-Backbone interact. energy: -0.081 local terms energy: -58.302604 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -6.874 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -82.636811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.636811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.636811 (E_RNA) where: Base-Base interactions energy: -27.484 where: short stacking energy: -23.194 Base-Backbone interact. energy: -0.632 local terms energy: -54.520660 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -13.218 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -4.468 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: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -77.987493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.987493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.987493 (E_RNA) where: Base-Base interactions energy: -30.979 where: short stacking energy: -25.343 Base-Backbone interact. energy: -0.300 local terms energy: -46.708176 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -12.074 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: 1.701 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: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -71.385694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.385694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.385694 (E_RNA) where: Base-Base interactions energy: -26.197 where: short stacking energy: -18.752 Base-Backbone interact. energy: -0.258 local terms energy: -44.930742 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -13.139 flat angles C4'-P-C4' energy: -9.800 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: 1.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -214.353115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.353115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.353115 (E_RNA) where: Base-Base interactions energy: -136.077 where: short stacking energy: -66.803 Base-Backbone interact. energy: -1.557 local terms energy: -76.718589 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -13.808 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -17.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -211.847398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.847398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.847398 (E_RNA) where: Base-Base interactions energy: -131.645 where: short stacking energy: -72.279 Base-Backbone interact. energy: -0.809 local terms energy: -79.392956 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -183.500600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.500600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.500600 (E_RNA) where: Base-Base interactions energy: -111.288 where: short stacking energy: -59.208 Base-Backbone interact. energy: -0.611 local terms energy: -71.601453 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -15.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -159.088616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.088616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.088616 (E_RNA) where: Base-Base interactions energy: -91.494 where: short stacking energy: -56.500 Base-Backbone interact. energy: -0.062 local terms energy: -67.532761 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -10.732 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: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -188.906021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.906021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.906021 (E_RNA) where: Base-Base interactions energy: -121.672 where: short stacking energy: -55.123 Base-Backbone interact. energy: -0.407 local terms energy: -66.827670 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -12.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -119.710844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.710844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.710844 (E_RNA) where: Base-Base interactions energy: -62.222 where: short stacking energy: -43.022 Base-Backbone interact. energy: 0.143 local terms energy: -57.631905 where: bonds (distance) C4'-P energy: -12.532 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -4.480 tors. eta vs tors. theta energy: -9.183 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: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -91.423752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.423752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.423752 (E_RNA) where: Base-Base interactions energy: -38.429 where: short stacking energy: -30.078 Base-Backbone interact. energy: -0.085 local terms energy: -52.909466 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -3.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -94.440307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.440307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.440307 (E_RNA) where: Base-Base interactions energy: -46.779 where: short stacking energy: -42.821 Base-Backbone interact. energy: -0.197 local terms energy: -47.464340 where: bonds (distance) C4'-P energy: -10.994 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -9.345 flat angles P-C4'-P energy: -4.823 tors. eta vs tors. theta energy: -7.938 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: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -88.166199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.166199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.166199 (E_RNA) where: Base-Base interactions energy: -33.377 where: short stacking energy: -26.591 Base-Backbone interact. energy: -0.845 local terms energy: -53.944115 where: bonds (distance) C4'-P energy: -11.286 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -10.725 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: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -80.400170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.400170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.400170 (E_RNA) where: Base-Base interactions energy: -34.008 where: short stacking energy: -28.817 Base-Backbone interact. energy: 0.037 local terms energy: -46.429257 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -11.899 flat angles C4'-P-C4' energy: -13.197 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: 1.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -213.494443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.494443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.494443 (E_RNA) where: Base-Base interactions energy: -145.213 where: short stacking energy: -66.566 Base-Backbone interact. energy: -0.161 local terms energy: -68.120028 where: bonds (distance) C4'-P energy: -10.269 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -16.067 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: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -189.330562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.330562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.330562 (E_RNA) where: Base-Base interactions energy: -113.945 where: short stacking energy: -57.468 Base-Backbone interact. energy: -1.402 local terms energy: -73.983768 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -17.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -196.013156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.013156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.013156 (E_RNA) where: Base-Base interactions energy: -118.043 where: short stacking energy: -54.201 Base-Backbone interact. energy: -0.016 local terms energy: -77.954416 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -19.857 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: 402 Temperature: 1.050000 Total energy: -168.883415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.883415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.883415 (E_RNA) where: Base-Base interactions energy: -106.294 where: short stacking energy: -49.933 Base-Backbone interact. energy: 2.194 local terms energy: -64.782573 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -10.537 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -9.793 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: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -177.820599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.820599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.820599 (E_RNA) where: Base-Base interactions energy: -111.869 where: short stacking energy: -55.301 Base-Backbone interact. energy: -0.164 local terms energy: -65.787531 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -12.097 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -13.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -120.795467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.795467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.795467 (E_RNA) where: Base-Base interactions energy: -64.772 where: short stacking energy: -38.757 Base-Backbone interact. energy: -0.521 local terms energy: -55.503276 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -10.815 flat angles P-C4'-P energy: -6.927 tors. eta vs tors. theta energy: -7.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -95.946755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.946755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.946755 (E_RNA) where: Base-Base interactions energy: -39.734 where: short stacking energy: -39.734 Base-Backbone interact. energy: -0.169 local terms energy: -56.043969 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -12.057 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -5.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -99.149891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.149891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.149891 (E_RNA) where: Base-Base interactions energy: -50.106 where: short stacking energy: -25.140 Base-Backbone interact. energy: -0.088 local terms energy: -48.956425 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -13.264 flat angles C4'-P-C4' energy: -9.927 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -3.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -86.697789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.697789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.697789 (E_RNA) where: Base-Base interactions energy: -32.718 where: short stacking energy: -31.516 Base-Backbone interact. energy: -0.081 local terms energy: -53.898763 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -11.910 flat angles C4'-P-C4' energy: -13.261 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -3.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -75.309065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.309065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.309065 (E_RNA) where: Base-Base interactions energy: -31.097 where: short stacking energy: -31.097 Base-Backbone interact. energy: -0.077 local terms energy: -44.134450 where: bonds (distance) C4'-P energy: -12.345 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -3.757 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -4.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -202.616751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.616751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.616751 (E_RNA) where: Base-Base interactions energy: -127.820 where: short stacking energy: -53.525 Base-Backbone interact. energy: -1.201 local terms energy: -73.595092 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -6.660 tors. eta vs tors. theta energy: -16.833 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: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -177.052149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.052149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.052149 (E_RNA) where: Base-Base interactions energy: -108.524 where: short stacking energy: -68.432 Base-Backbone interact. energy: -0.041 local terms energy: -68.487919 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -11.016 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -18.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -195.756413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.756413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.756413 (E_RNA) where: Base-Base interactions energy: -120.324 where: short stacking energy: -63.175 Base-Backbone interact. energy: -1.070 local terms energy: -74.362440 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -19.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -192.051176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.051176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.051176 (E_RNA) where: Base-Base interactions energy: -120.107 where: short stacking energy: -53.537 Base-Backbone interact. energy: -0.340 local terms energy: -71.604608 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -16.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -167.550718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.550718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.550718 (E_RNA) where: Base-Base interactions energy: -103.113 where: short stacking energy: -58.021 Base-Backbone interact. energy: -0.068 local terms energy: -64.369561 where: bonds (distance) C4'-P energy: -13.176 bonds (distance) P-C4' energy: -11.796 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -11.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -102.145601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.145601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.145601 (E_RNA) where: Base-Base interactions energy: -42.071 where: short stacking energy: -37.191 Base-Backbone interact. energy: -0.061 local terms energy: -60.013661 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -10.067 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: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -94.924609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.924609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.924609 (E_RNA) where: Base-Base interactions energy: -38.475 where: short stacking energy: -28.631 Base-Backbone interact. energy: -0.259 local terms energy: -56.190888 where: bonds (distance) C4'-P energy: -12.393 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -0.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -82.239162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.239162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.239162 (E_RNA) where: Base-Base interactions energy: -29.260 where: short stacking energy: -25.942 Base-Backbone interact. energy: -0.144 local terms energy: -52.834927 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -11.640 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -9.661 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: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -83.984056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.984056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.984056 (E_RNA) where: Base-Base interactions energy: -31.564 where: short stacking energy: -24.491 Base-Backbone interact. energy: 0.170 local terms energy: -52.589982 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -0.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -71.183943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.183943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.183943 (E_RNA) where: Base-Base interactions energy: -27.658 where: short stacking energy: -25.702 Base-Backbone interact. energy: -0.217 local terms energy: -43.309647 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -12.922 flat angles P-C4'-P energy: -5.129 tors. eta vs tors. theta energy: 1.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -206.519540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.519540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.519540 (E_RNA) where: Base-Base interactions energy: -130.552 where: short stacking energy: -61.257 Base-Backbone interact. energy: 0.272 local terms energy: -76.239478 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -20.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -194.784910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.784910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.784910 (E_RNA) where: Base-Base interactions energy: -118.975 where: short stacking energy: -60.284 Base-Backbone interact. energy: -0.002 local terms energy: -75.808319 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -13.482 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -22.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -201.134966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.134966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.134966 (E_RNA) where: Base-Base interactions energy: -122.313 where: short stacking energy: -65.618 Base-Backbone interact. energy: -2.163 local terms energy: -76.658477 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -18.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -190.039703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.039703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.039703 (E_RNA) where: Base-Base interactions energy: -110.487 where: short stacking energy: -53.046 Base-Backbone interact. energy: -0.073 local terms energy: -79.479808 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -12.537 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -19.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -178.663397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.663397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.663397 (E_RNA) where: Base-Base interactions energy: -108.317 where: short stacking energy: -54.681 Base-Backbone interact. energy: -0.115 local terms energy: -70.231516 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -13.137 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -8.143 tors. eta vs tors. theta energy: -18.522 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: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -96.726642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.726642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.726642 (E_RNA) where: Base-Base interactions energy: -36.132 where: short stacking energy: -33.904 Base-Backbone interact. energy: -0.110 local terms energy: -60.484337 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -12.104 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -7.705 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: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -97.334673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.334673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.334673 (E_RNA) where: Base-Base interactions energy: -39.243 where: short stacking energy: -24.870 Base-Backbone interact. energy: -0.104 local terms energy: -57.988008 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -11.513 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -7.209 tors. eta vs tors. theta energy: -8.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -88.051982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.051982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.051982 (E_RNA) where: Base-Base interactions energy: -32.545 where: short stacking energy: -29.238 Base-Backbone interact. energy: -0.069 local terms energy: -55.438062 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -1.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -82.356413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.356413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.356413 (E_RNA) where: Base-Base interactions energy: -25.130 where: short stacking energy: -21.269 Base-Backbone interact. energy: -0.018 local terms energy: -57.208580 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -12.092 flat angles P-C4'-P energy: -7.206 tors. eta vs tors. theta energy: -6.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -76.779815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.779815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.779815 (E_RNA) where: Base-Base interactions energy: -24.161 where: short stacking energy: -24.161 Base-Backbone interact. energy: 0.744 local terms energy: -53.363065 where: bonds (distance) C4'-P energy: -8.468 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -12.428 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -4.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -215.747975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.747975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.747975 (E_RNA) where: Base-Base interactions energy: -145.427 where: short stacking energy: -69.424 Base-Backbone interact. energy: -0.037 local terms energy: -70.283192 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -6.843 tors. eta vs tors. theta energy: -17.625 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: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -202.001326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.001326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.001326 (E_RNA) where: Base-Base interactions energy: -126.898 where: short stacking energy: -63.374 Base-Backbone interact. energy: -0.013 local terms energy: -75.090842 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -15.535 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: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -186.117222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.117222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.117222 (E_RNA) where: Base-Base interactions energy: -117.158 where: short stacking energy: -59.571 Base-Backbone interact. energy: -1.318 local terms energy: -67.640477 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -14.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -189.261972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.261972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.261972 (E_RNA) where: Base-Base interactions energy: -117.653 where: short stacking energy: -62.537 Base-Backbone interact. energy: -0.273 local terms energy: -71.335405 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -18.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -186.327267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.327267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.327267 (E_RNA) where: Base-Base interactions energy: -123.709 where: short stacking energy: -62.490 Base-Backbone interact. energy: -0.101 local terms energy: -62.517349 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -11.989 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -7.677 tors. eta vs tors. theta energy: -12.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -99.487117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.487117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.487117 (E_RNA) where: Base-Base interactions energy: -36.443 where: short stacking energy: -22.594 Base-Backbone interact. energy: -0.219 local terms energy: -62.825334 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -7.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -89.241722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.241722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.241722 (E_RNA) where: Base-Base interactions energy: -38.776 where: short stacking energy: -37.085 Base-Backbone interact. energy: 0.156 local terms energy: -50.621495 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: 1.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -93.551344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.551344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.551344 (E_RNA) where: Base-Base interactions energy: -44.207 where: short stacking energy: -36.194 Base-Backbone interact. energy: -0.031 local terms energy: -49.313405 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -11.710 flat angles P-C4'-P energy: -5.504 tors. eta vs tors. theta energy: -3.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -79.218235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.218235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.218235 (E_RNA) where: Base-Base interactions energy: -35.434 where: short stacking energy: -33.783 Base-Backbone interact. energy: -0.100 local terms energy: -43.684434 where: bonds (distance) C4'-P energy: -8.460 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -11.322 flat angles P-C4'-P energy: -7.056 tors. eta vs tors. theta energy: -0.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -76.454277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.454277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.454277 (E_RNA) where: Base-Base interactions energy: -28.355 where: short stacking energy: -27.616 Base-Backbone interact. energy: -0.013 local terms energy: -48.086730 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -5.218 tors. eta vs tors. theta energy: 1.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -214.657591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.657591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.657591 (E_RNA) where: Base-Base interactions energy: -134.384 where: short stacking energy: -70.128 Base-Backbone interact. energy: -0.898 local terms energy: -79.375295 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -20.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -206.027280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.027280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.027280 (E_RNA) where: Base-Base interactions energy: -128.206 where: short stacking energy: -67.168 Base-Backbone interact. energy: -0.326 local terms energy: -77.495294 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -18.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -187.614278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.614278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.614278 (E_RNA) where: Base-Base interactions energy: -120.790 where: short stacking energy: -50.424 Base-Backbone interact. energy: -0.221 local terms energy: -66.602577 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -9.883 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -15.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -175.008262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.008262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.008262 (E_RNA) where: Base-Base interactions energy: -104.059 where: short stacking energy: -56.805 Base-Backbone interact. energy: -0.583 local terms energy: -70.365978 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -16.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -162.369105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.369105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.369105 (E_RNA) where: Base-Base interactions energy: -90.084 where: short stacking energy: -48.043 Base-Backbone interact. energy: -1.520 local terms energy: -70.765492 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -13.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -90.504661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.504661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.504661 (E_RNA) where: Base-Base interactions energy: -31.461 where: short stacking energy: -30.746 Base-Backbone interact. energy: -0.052 local terms energy: -58.990736 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -8.774 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -9.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -87.216556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.216556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.216556 (E_RNA) where: Base-Base interactions energy: -35.735 where: short stacking energy: -29.831 Base-Backbone interact. energy: 0.637 local terms energy: -52.118488 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -13.042 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -0.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -78.379298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.379298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.379298 (E_RNA) where: Base-Base interactions energy: -36.998 where: short stacking energy: -33.519 Base-Backbone interact. energy: -0.170 local terms energy: -41.211867 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -6.405 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -2.392 tors. eta vs tors. theta energy: -5.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -83.494390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.494390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.494390 (E_RNA) where: Base-Base interactions energy: -38.839 where: short stacking energy: -32.770 Base-Backbone interact. energy: 1.955 local terms energy: -46.610846 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -11.987 flat angles P-C4'-P energy: -3.584 tors. eta vs tors. theta energy: -3.000 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: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -74.557612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.557612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.557612 (E_RNA) where: Base-Base interactions energy: -31.155 where: short stacking energy: -25.250 Base-Backbone interact. energy: -0.741 local terms energy: -42.662221 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -12.307 flat angles P-C4'-P energy: -6.245 tors. eta vs tors. theta energy: 4.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -211.275841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.275841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.275841 (E_RNA) where: Base-Base interactions energy: -131.885 where: short stacking energy: -64.130 Base-Backbone interact. energy: -0.856 local terms energy: -78.534923 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -18.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -207.267908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.267908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.267908 (E_RNA) where: Base-Base interactions energy: -126.513 where: short stacking energy: -72.772 Base-Backbone interact. energy: -0.148 local terms energy: -80.607156 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -21.121 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: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -204.841010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.841010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.841010 (E_RNA) where: Base-Base interactions energy: -133.743 where: short stacking energy: -65.731 Base-Backbone interact. energy: -0.365 local terms energy: -70.732925 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -7.541 tors. eta vs tors. theta energy: -18.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -165.937808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.937808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.937808 (E_RNA) where: Base-Base interactions energy: -107.590 where: short stacking energy: -62.859 Base-Backbone interact. energy: -0.002 local terms energy: -58.345025 where: bonds (distance) C4'-P energy: -10.546 bonds (distance) P-C4' energy: -10.650 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -15.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -177.805375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.805375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.805375 (E_RNA) where: Base-Base interactions energy: -114.420 where: short stacking energy: -60.365 Base-Backbone interact. energy: -0.788 local terms energy: -62.596768 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -10.227 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: -19.496 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: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -102.575505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.575505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.575505 (E_RNA) where: Base-Base interactions energy: -49.960 where: short stacking energy: -27.839 Base-Backbone interact. energy: -0.004 local terms energy: -52.610824 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -10.406 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -5.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -89.488216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.488216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.488216 (E_RNA) where: Base-Base interactions energy: -39.484 where: short stacking energy: -39.484 Base-Backbone interact. energy: -0.003 local terms energy: -50.000841 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -12.863 flat angles C4'-P-C4' energy: -12.480 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -3.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -90.393053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.393053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.393053 (E_RNA) where: Base-Base interactions energy: -34.595 where: short stacking energy: -32.389 Base-Backbone interact. energy: -0.056 local terms energy: -55.742091 where: bonds (distance) C4'-P energy: -11.839 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -12.970 flat angles P-C4'-P energy: -8.079 tors. eta vs tors. theta energy: -6.753 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: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -80.598697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.598697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.598697 (E_RNA) where: Base-Base interactions energy: -29.988 where: short stacking energy: -29.988 Base-Backbone interact. energy: 0.642 local terms energy: -51.252631 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -13.441 flat angles C4'-P-C4' energy: -12.091 flat angles P-C4'-P energy: -7.813 tors. eta vs tors. theta energy: -4.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -74.004759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.004759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.004759 (E_RNA) where: Base-Base interactions energy: -32.781 where: short stacking energy: -23.867 Base-Backbone interact. energy: -0.493 local terms energy: -40.730646 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -14.658 flat angles C4'-P-C4' energy: -9.570 flat angles P-C4'-P energy: -3.014 tors. eta vs tors. theta energy: 2.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -215.356836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.356836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.356836 (E_RNA) where: Base-Base interactions energy: -144.632 where: short stacking energy: -71.876 Base-Backbone interact. energy: -0.003 local terms energy: -70.721786 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -18.218 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: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -207.836656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.836656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.836656 (E_RNA) where: Base-Base interactions energy: -132.857 where: short stacking energy: -65.601 Base-Backbone interact. energy: -0.084 local terms energy: -74.895964 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -14.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -171.033059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.033059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.033059 (E_RNA) where: Base-Base interactions energy: -102.136 where: short stacking energy: -55.985 Base-Backbone interact. energy: -0.286 local terms energy: -68.611364 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -12.906 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -14.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -184.717953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.717953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.717953 (E_RNA) where: Base-Base interactions energy: -107.299 where: short stacking energy: -59.149 Base-Backbone interact. energy: -0.466 local terms energy: -76.952603 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -17.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -172.612516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.612516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.612516 (E_RNA) where: Base-Base interactions energy: -108.556 where: short stacking energy: -55.051 Base-Backbone interact. energy: -0.022 local terms energy: -64.034770 where: bonds (distance) C4'-P energy: -9.856 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -7.174 tors. eta vs tors. theta energy: -15.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -100.169769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.169769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.169769 (E_RNA) where: Base-Base interactions energy: -41.022 where: short stacking energy: -38.960 Base-Backbone interact. energy: -0.072 local terms energy: -59.075315 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -12.349 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -5.986 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: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -92.877854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.877854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.877854 (E_RNA) where: Base-Base interactions energy: -32.109 where: short stacking energy: -31.743 Base-Backbone interact. energy: -0.001 local terms energy: -60.768069 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -8.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -89.526940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.526940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.526940 (E_RNA) where: Base-Base interactions energy: -45.525 where: short stacking energy: -41.386 Base-Backbone interact. energy: -0.011 local terms energy: -43.990473 where: bonds (distance) C4'-P energy: -10.740 bonds (distance) P-C4' energy: -10.458 flat angles C4'-P-C4' energy: -11.382 flat angles P-C4'-P energy: -5.909 tors. eta vs tors. theta energy: -5.501 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: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -78.080624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.080624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.080624 (E_RNA) where: Base-Base interactions energy: -36.717 where: short stacking energy: -24.395 Base-Backbone interact. energy: 1.753 local terms energy: -43.116353 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -10.225 flat angles C4'-P-C4' energy: -11.402 flat angles P-C4'-P energy: -8.364 tors. eta vs tors. theta energy: -0.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -77.955171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.955171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.955171 (E_RNA) where: Base-Base interactions energy: -23.433 where: short stacking energy: -22.200 Base-Backbone interact. energy: -0.702 local terms energy: -53.819719 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -11.772 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: 0.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -213.582795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.582795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.582795 (E_RNA) where: Base-Base interactions energy: -141.169 where: short stacking energy: -72.469 Base-Backbone interact. energy: -1.389 local terms energy: -71.025166 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -6.225 tors. eta vs tors. theta energy: -20.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -207.848596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.848596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.848596 (E_RNA) where: Base-Base interactions energy: -138.585 where: short stacking energy: -67.585 Base-Backbone interact. energy: -0.574 local terms energy: -68.689299 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -9.431 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -171.849607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.849607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.849607 (E_RNA) where: Base-Base interactions energy: -100.385 where: short stacking energy: -52.809 Base-Backbone interact. energy: -0.591 local terms energy: -70.873521 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -10.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -170.676245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.676245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.676245 (E_RNA) where: Base-Base interactions energy: -103.970 where: short stacking energy: -61.083 Base-Backbone interact. energy: -0.044 local terms energy: -66.662788 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -13.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -175.140470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.140470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.140470 (E_RNA) where: Base-Base interactions energy: -104.331 where: short stacking energy: -54.691 Base-Backbone interact. energy: -0.105 local terms energy: -70.704083 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -12.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -103.594520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.594520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.594520 (E_RNA) where: Base-Base interactions energy: -46.418 where: short stacking energy: -40.150 Base-Backbone interact. energy: -0.271 local terms energy: -56.905096 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -11.123 flat angles P-C4'-P energy: -5.489 tors. eta vs tors. theta energy: -12.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -95.672967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.672967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.672967 (E_RNA) where: Base-Base interactions energy: -40.272 where: short stacking energy: -40.272 Base-Backbone interact. energy: -0.126 local terms energy: -55.274679 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -11.139 flat angles C4'-P-C4' energy: -13.856 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -7.124 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: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -84.558142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.558142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.558142 (E_RNA) where: Base-Base interactions energy: -39.538 where: short stacking energy: -39.538 Base-Backbone interact. energy: -0.173 local terms energy: -44.847686 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -12.723 flat angles C4'-P-C4' energy: -4.769 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -3.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -88.898689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.898689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.898689 (E_RNA) where: Base-Base interactions energy: -33.962 where: short stacking energy: -33.465 Base-Backbone interact. energy: -0.371 local terms energy: -54.565771 where: bonds (distance) C4'-P energy: -12.419 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -11.217 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -5.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -80.003393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.003393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.003393 (E_RNA) where: Base-Base interactions energy: -39.223 where: short stacking energy: -34.135 Base-Backbone interact. energy: -0.140 local terms energy: -40.639738 where: bonds (distance) C4'-P energy: -10.531 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -8.349 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: 0.434 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: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -216.687533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.687533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.687533 (E_RNA) where: Base-Base interactions energy: -136.915 where: short stacking energy: -76.851 Base-Backbone interact. energy: -0.008 local terms energy: -79.764824 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -21.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -213.699728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.699728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.699728 (E_RNA) where: Base-Base interactions energy: -140.657 where: short stacking energy: -69.002 Base-Backbone interact. energy: -0.586 local terms energy: -72.456385 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -13.039 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -15.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -181.589260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.589260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.589260 (E_RNA) where: Base-Base interactions energy: -111.092 where: short stacking energy: -56.539 Base-Backbone interact. energy: -0.002 local terms energy: -70.494469 where: bonds (distance) C4'-P energy: -11.928 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -15.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -153.041843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.041843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.041843 (E_RNA) where: Base-Base interactions energy: -89.119 where: short stacking energy: -40.091 Base-Backbone interact. energy: 0.553 local terms energy: -64.475659 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -9.893 flat angles C4'-P-C4' energy: -12.907 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -12.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -180.028962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.028962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.028962 (E_RNA) where: Base-Base interactions energy: -113.235 where: short stacking energy: -62.565 Base-Backbone interact. energy: -0.768 local terms energy: -66.025649 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -17.622 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: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -140.736233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.736233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.736233 (E_RNA) where: Base-Base interactions energy: -71.770 where: short stacking energy: -45.012 Base-Backbone interact. energy: -0.623 local terms energy: -68.343018 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -12.158 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -13.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -95.936011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.936011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.936011 (E_RNA) where: Base-Base interactions energy: -35.593 where: short stacking energy: -27.729 Base-Backbone interact. energy: -0.221 local terms energy: -60.122032 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -3.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -85.555076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.555076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.555076 (E_RNA) where: Base-Base interactions energy: -39.932 where: short stacking energy: -31.796 Base-Backbone interact. energy: -0.273 local terms energy: -45.350473 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -8.688 flat angles C4'-P-C4' energy: -12.177 flat angles P-C4'-P energy: -7.154 tors. eta vs tors. theta energy: -2.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -92.549456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.549456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.549456 (E_RNA) where: Base-Base interactions energy: -40.565 where: short stacking energy: -28.250 Base-Backbone interact. energy: 0.290 local terms energy: -52.274504 where: bonds (distance) C4'-P energy: -12.157 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -12.309 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -2.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -71.354018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.354018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.354018 (E_RNA) where: Base-Base interactions energy: -22.270 where: short stacking energy: -16.574 Base-Backbone interact. energy: -0.515 local terms energy: -48.568701 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -8.800 flat angles P-C4'-P energy: -6.056 tors. eta vs tors. theta energy: -0.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -216.853317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.853317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.853317 (E_RNA) where: Base-Base interactions energy: -140.985 where: short stacking energy: -72.871 Base-Backbone interact. energy: -0.009 local terms energy: -75.859445 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -18.411 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: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -215.464553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.464553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.464553 (E_RNA) where: Base-Base interactions energy: -135.581 where: short stacking energy: -64.884 Base-Backbone interact. energy: 0.023 local terms energy: -79.907048 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -18.123 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: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -183.265095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.265095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.265095 (E_RNA) where: Base-Base interactions energy: -110.397 where: short stacking energy: -60.780 Base-Backbone interact. energy: -0.005 local terms energy: -72.862803 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -19.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -193.498285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.498285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.498285 (E_RNA) where: Base-Base interactions energy: -123.455 where: short stacking energy: -60.281 Base-Backbone interact. energy: -0.431 local terms energy: -69.612672 where: bonds (distance) C4'-P energy: -11.449 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -17.075 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: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -155.826530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.826530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.826530 (E_RNA) where: Base-Base interactions energy: -88.707 where: short stacking energy: -57.876 Base-Backbone interact. energy: -0.027 local terms energy: -67.092605 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -12.626 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -16.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -125.303261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.303261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.303261 (E_RNA) where: Base-Base interactions energy: -66.787 where: short stacking energy: -38.977 Base-Backbone interact. energy: -0.153 local terms energy: -58.363618 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -13.730 flat angles C4'-P-C4' energy: -12.726 flat angles P-C4'-P energy: -8.136 tors. eta vs tors. theta energy: -8.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -102.393537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.393537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.393537 (E_RNA) where: Base-Base interactions energy: -46.321 where: short stacking energy: -41.389 Base-Backbone interact. energy: -0.050 local terms energy: -56.023146 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -7.956 tors. eta vs tors. theta energy: -5.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -77.080480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.080480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.080480 (E_RNA) where: Base-Base interactions energy: -29.448 where: short stacking energy: -28.769 Base-Backbone interact. energy: -0.181 local terms energy: -47.451705 where: bonds (distance) C4'-P energy: -8.701 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -12.859 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -1.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -86.323806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.323806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.323806 (E_RNA) where: Base-Base interactions energy: -37.064 where: short stacking energy: -34.239 Base-Backbone interact. energy: -0.153 local terms energy: -49.106787 where: bonds (distance) C4'-P energy: -8.617 bonds (distance) P-C4' energy: -12.180 flat angles C4'-P-C4' energy: -10.063 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -5.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -85.005248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.005248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.005248 (E_RNA) where: Base-Base interactions energy: -22.865 where: short stacking energy: -22.865 Base-Backbone interact. energy: -0.325 local terms energy: -61.815449 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -12.802 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -9.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -217.027396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.027396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.027396 (E_RNA) where: Base-Base interactions energy: -143.155 where: short stacking energy: -66.093 Base-Backbone interact. energy: -0.002 local terms energy: -73.870250 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -15.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -205.432933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.432933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.432933 (E_RNA) where: Base-Base interactions energy: -129.615 where: short stacking energy: -76.338 Base-Backbone interact. energy: -0.284 local terms energy: -75.533965 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -20.544 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: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -210.457025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.457025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.457025 (E_RNA) where: Base-Base interactions energy: -139.574 where: short stacking energy: -56.352 Base-Backbone interact. energy: 0.120 local terms energy: -71.003739 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -11.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -151.452373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.452373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.452373 (E_RNA) where: Base-Base interactions energy: -86.641 where: short stacking energy: -40.693 Base-Backbone interact. energy: -0.268 local terms energy: -64.543789 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -7.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -153.154800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.154800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.154800 (E_RNA) where: Base-Base interactions energy: -92.930 where: short stacking energy: -58.627 Base-Backbone interact. energy: -0.122 local terms energy: -60.103025 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -10.783 flat angles P-C4'-P energy: -6.814 tors. eta vs tors. theta energy: -14.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -155.412648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.412648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.412648 (E_RNA) where: Base-Base interactions energy: -92.268 where: short stacking energy: -47.143 Base-Backbone interact. energy: -0.030 local terms energy: -63.114411 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -9.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -101.555993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.555993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.555993 (E_RNA) where: Base-Base interactions energy: -47.567 where: short stacking energy: -47.567 Base-Backbone interact. energy: -0.060 local terms energy: -53.928138 where: bonds (distance) C4'-P energy: -6.628 bonds (distance) P-C4' energy: -10.399 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -12.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -91.574069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.574069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.574069 (E_RNA) where: Base-Base interactions energy: -35.673 where: short stacking energy: -34.675 Base-Backbone interact. energy: -0.160 local terms energy: -55.741512 where: bonds (distance) C4'-P energy: -12.389 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -5.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -82.922023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.922023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.922023 (E_RNA) where: Base-Base interactions energy: -33.983 where: short stacking energy: -26.716 Base-Backbone interact. energy: -0.041 local terms energy: -48.897637 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -10.231 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: 0.310 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: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -82.963737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.963737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.963737 (E_RNA) where: Base-Base interactions energy: -32.738 where: short stacking energy: -32.585 Base-Backbone interact. energy: -0.017 local terms energy: -50.209383 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -12.389 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -3.341 tors. eta vs tors. theta energy: -7.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -213.620221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.620221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.620221 (E_RNA) where: Base-Base interactions energy: -136.277 where: short stacking energy: -67.276 Base-Backbone interact. energy: -0.000 local terms energy: -77.342536 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -17.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -211.604922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.604922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.604922 (E_RNA) where: Base-Base interactions energy: -136.226 where: short stacking energy: -63.421 Base-Backbone interact. energy: -0.124 local terms energy: -75.255632 where: bonds (distance) C4'-P energy: -11.055 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -21.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -208.995424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.995424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.995424 (E_RNA) where: Base-Base interactions energy: -140.258 where: short stacking energy: -56.860 Base-Backbone interact. energy: -0.078 local terms energy: -68.658877 where: bonds (distance) C4'-P energy: -11.776 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -9.442 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -19.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -162.333269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.333269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.333269 (E_RNA) where: Base-Base interactions energy: -100.907 where: short stacking energy: -56.731 Base-Backbone interact. energy: -0.506 local terms energy: -60.920134 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -13.383 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -9.586 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: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -152.481633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.481633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.481633 (E_RNA) where: Base-Base interactions energy: -91.413 where: short stacking energy: -49.351 Base-Backbone interact. energy: -0.008 local terms energy: -61.060919 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -13.435 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -10.110 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: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -130.464029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.464029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.464029 (E_RNA) where: Base-Base interactions energy: -74.900 where: short stacking energy: -44.100 Base-Backbone interact. energy: -0.344 local terms energy: -55.219668 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -12.613 flat angles C4'-P-C4' energy: -10.648 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -7.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -97.561472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.561472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.561472 (E_RNA) where: Base-Base interactions energy: -56.390 where: short stacking energy: -39.656 Base-Backbone interact. energy: -0.491 local terms energy: -40.680271 where: bonds (distance) C4'-P energy: -9.556 bonds (distance) P-C4' energy: -9.768 flat angles C4'-P-C4' energy: -11.705 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: -2.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -95.702984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.702984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.702984 (E_RNA) where: Base-Base interactions energy: -48.891 where: short stacking energy: -21.030 Base-Backbone interact. energy: 1.275 local terms energy: -48.087027 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -14.428 flat angles C4'-P-C4' energy: -10.929 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -0.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -76.879070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.879070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.879070 (E_RNA) where: Base-Base interactions energy: -27.447 where: short stacking energy: -23.728 Base-Backbone interact. energy: 0.391 local terms energy: -49.823354 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -11.085 flat angles P-C4'-P energy: -3.334 tors. eta vs tors. theta energy: -6.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -89.373036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.373036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.373036 (E_RNA) where: Base-Base interactions energy: -40.237 where: short stacking energy: -31.000 Base-Backbone interact. energy: -0.429 local terms energy: -48.707556 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -7.901 flat angles P-C4'-P energy: -7.740 tors. eta vs tors. theta energy: -4.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -212.303535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.303535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.303535 (E_RNA) where: Base-Base interactions energy: -132.927 where: short stacking energy: -62.442 Base-Backbone interact. energy: -0.962 local terms energy: -78.414825 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -15.249 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -18.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -209.443021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.443021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.443021 (E_RNA) where: Base-Base interactions energy: -136.633 where: short stacking energy: -64.355 Base-Backbone interact. energy: -0.095 local terms energy: -72.714989 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -18.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -182.019107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.019107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.019107 (E_RNA) where: Base-Base interactions energy: -112.037 where: short stacking energy: -57.472 Base-Backbone interact. energy: -0.105 local terms energy: -69.876684 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -14.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -210.733672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.733672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.733672 (E_RNA) where: Base-Base interactions energy: -132.301 where: short stacking energy: -61.793 Base-Backbone interact. energy: -0.451 local terms energy: -77.982305 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -15.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -175.616049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.616049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.616049 (E_RNA) where: Base-Base interactions energy: -106.814 where: short stacking energy: -59.149 Base-Backbone interact. energy: -0.006 local terms energy: -68.796693 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -12.296 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -18.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -103.028866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.028866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.028866 (E_RNA) where: Base-Base interactions energy: -45.510 where: short stacking energy: -41.919 Base-Backbone interact. energy: -0.585 local terms energy: -56.933854 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -2.422 flat angles P-C4'-P energy: -10.356 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: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -94.363277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.363277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.363277 (E_RNA) where: Base-Base interactions energy: -47.365 where: short stacking energy: -31.477 Base-Backbone interact. energy: -0.297 local terms energy: -46.700995 where: bonds (distance) C4'-P energy: -9.524 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -12.530 flat angles P-C4'-P energy: -8.255 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: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -129.170014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.170014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.170014 (E_RNA) where: Base-Base interactions energy: -68.635 where: short stacking energy: -41.002 Base-Backbone interact. energy: -0.122 local terms energy: -60.413215 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -11.696 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -5.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -93.801416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.801416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.801416 (E_RNA) where: Base-Base interactions energy: -37.918 where: short stacking energy: -23.433 Base-Backbone interact. energy: -0.437 local terms energy: -55.446810 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -2.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -79.996992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.996992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.996992 (E_RNA) where: Base-Base interactions energy: -30.835 where: short stacking energy: -28.495 Base-Backbone interact. energy: -0.101 local terms energy: -49.060926 where: bonds (distance) C4'-P energy: -10.402 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -11.736 flat angles P-C4'-P energy: -7.903 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: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -223.061096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.061096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.061096 (E_RNA) where: Base-Base interactions energy: -137.208 where: short stacking energy: -75.970 Base-Backbone interact. energy: -0.020 local terms energy: -85.832588 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -21.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -186.086591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.086591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.086591 (E_RNA) where: Base-Base interactions energy: -115.326 where: short stacking energy: -62.192 Base-Backbone interact. energy: 0.089 local terms energy: -70.849582 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -13.841 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: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -203.037477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.037477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.037477 (E_RNA) where: Base-Base interactions energy: -130.088 where: short stacking energy: -61.069 Base-Backbone interact. energy: 0.370 local terms energy: -73.320252 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -17.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -171.894760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.894760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.894760 (E_RNA) where: Base-Base interactions energy: -105.515 where: short stacking energy: -58.440 Base-Backbone interact. energy: -0.091 local terms energy: -66.289252 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -14.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -168.340998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.340998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.340998 (E_RNA) where: Base-Base interactions energy: -101.485 where: short stacking energy: -45.267 Base-Backbone interact. energy: -0.106 local terms energy: -66.750115 where: bonds (distance) C4'-P energy: -11.361 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: -16.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -104.620737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.620737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.620737 (E_RNA) where: Base-Base interactions energy: -40.630 where: short stacking energy: -39.315 Base-Backbone interact. energy: -0.089 local terms energy: -63.901226 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -13.632 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -9.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -112.788689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.788689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.788689 (E_RNA) where: Base-Base interactions energy: -58.727 where: short stacking energy: -36.285 Base-Backbone interact. energy: 0.202 local terms energy: -54.264066 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -10.318 flat angles P-C4'-P energy: -4.858 tors. eta vs tors. theta energy: -9.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -103.584081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.584081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.584081 (E_RNA) where: Base-Base interactions energy: -51.282 where: short stacking energy: -31.699 Base-Backbone interact. energy: -0.180 local terms energy: -52.122552 where: bonds (distance) C4'-P energy: -9.337 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -6.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -132.935380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.935380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.935380 (E_RNA) where: Base-Base interactions energy: -74.070 where: short stacking energy: -42.788 Base-Backbone interact. energy: -0.001 local terms energy: -58.864699 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -11.510 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: -12.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -84.666850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.666850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.666850 (E_RNA) where: Base-Base interactions energy: -30.172 where: short stacking energy: -30.172 Base-Backbone interact. energy: -0.008 local terms energy: -54.487430 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: 1.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -221.591338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.591338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.591338 (E_RNA) where: Base-Base interactions energy: -142.802 where: short stacking energy: -76.631 Base-Backbone interact. energy: -0.025 local terms energy: -78.764776 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -22.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -174.616841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.616841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.616841 (E_RNA) where: Base-Base interactions energy: -106.291 where: short stacking energy: -63.344 Base-Backbone interact. energy: -0.085 local terms energy: -68.240123 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -14.474 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: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -204.506289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.506289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.506289 (E_RNA) where: Base-Base interactions energy: -130.518 where: short stacking energy: -59.461 Base-Backbone interact. energy: -0.022 local terms energy: -73.966271 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -12.209 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -21.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -175.426386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.426386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.426386 (E_RNA) where: Base-Base interactions energy: -106.426 where: short stacking energy: -64.830 Base-Backbone interact. energy: -1.788 local terms energy: -67.212337 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -17.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -142.211875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.211875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.211875 (E_RNA) where: Base-Base interactions energy: -84.591 where: short stacking energy: -44.447 Base-Backbone interact. energy: -0.869 local terms energy: -56.751758 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -11.910 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -8.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -89.212325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.212325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.212325 (E_RNA) where: Base-Base interactions energy: -26.470 where: short stacking energy: -26.470 Base-Backbone interact. energy: 0.091 local terms energy: -62.833306 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -4.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -99.443141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.443141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.443141 (E_RNA) where: Base-Base interactions energy: -42.606 where: short stacking energy: -42.606 Base-Backbone interact. energy: -0.010 local terms energy: -56.827056 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -3.159 tors. eta vs tors. theta energy: -9.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -110.672092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.672092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.672092 (E_RNA) where: Base-Base interactions energy: -52.463 where: short stacking energy: -34.405 Base-Backbone interact. energy: 0.787 local terms energy: -58.995925 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -4.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -137.223873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.223873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.223873 (E_RNA) where: Base-Base interactions energy: -80.671 where: short stacking energy: -43.922 Base-Backbone interact. energy: -2.065 local terms energy: -54.487601 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -12.824 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -2.786 tors. eta vs tors. theta energy: -10.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -77.550520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.550520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.550520 (E_RNA) where: Base-Base interactions energy: -32.243 where: short stacking energy: -32.243 Base-Backbone interact. energy: -0.011 local terms energy: -45.296418 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -13.145 flat angles C4'-P-C4' energy: -7.004 flat angles P-C4'-P energy: -5.728 tors. eta vs tors. theta energy: -5.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -226.861390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.861390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.861390 (E_RNA) where: Base-Base interactions energy: -148.265 where: short stacking energy: -77.599 Base-Backbone interact. energy: -0.561 local terms energy: -78.035084 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -22.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -182.463264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.463264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.463264 (E_RNA) where: Base-Base interactions energy: -114.758 where: short stacking energy: -73.452 Base-Backbone interact. energy: -0.010 local terms energy: -67.694611 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -15.553 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: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -212.713027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.713027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.713027 (E_RNA) where: Base-Base interactions energy: -135.751 where: short stacking energy: -56.726 Base-Backbone interact. energy: -0.067 local terms energy: -76.895039 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -15.613 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: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -181.018645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.018645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.018645 (E_RNA) where: Base-Base interactions energy: -122.055 where: short stacking energy: -44.459 Base-Backbone interact. energy: -0.129 local terms energy: -58.834472 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -12.011 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -9.254 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: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -160.200515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.200515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.200515 (E_RNA) where: Base-Base interactions energy: -92.669 where: short stacking energy: -55.805 Base-Backbone interact. energy: -0.007 local terms energy: -67.524791 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -12.498 flat angles C4'-P-C4' energy: -13.394 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -17.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -113.096027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.096027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.096027 (E_RNA) where: Base-Base interactions energy: -58.514 where: short stacking energy: -25.791 Base-Backbone interact. energy: -0.209 local terms energy: -54.372184 where: bonds (distance) C4'-P energy: -11.168 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -3.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -92.879162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.879162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.879162 (E_RNA) where: Base-Base interactions energy: -38.842 where: short stacking energy: -38.842 Base-Backbone interact. energy: 3.246 local terms energy: -57.283888 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -11.518 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -5.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -87.188683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.188683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.188683 (E_RNA) where: Base-Base interactions energy: -31.120 where: short stacking energy: -23.203 Base-Backbone interact. energy: -0.074 local terms energy: -55.994404 where: bonds (distance) C4'-P energy: -9.002 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -1.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -91.185376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.185376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.185376 (E_RNA) where: Base-Base interactions energy: -43.260 where: short stacking energy: -28.453 Base-Backbone interact. energy: -0.380 local terms energy: -47.545838 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -10.619 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: 1.608 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: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -77.092738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.092738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.092738 (E_RNA) where: Base-Base interactions energy: -28.487 where: short stacking energy: -27.830 Base-Backbone interact. energy: 1.127 local terms energy: -49.732819 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -9.438 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -1.533 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: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -215.895182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.895182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.895182 (E_RNA) where: Base-Base interactions energy: -146.325 where: short stacking energy: -78.339 Base-Backbone interact. energy: -0.002 local terms energy: -69.567834 where: bonds (distance) C4'-P energy: -10.026 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -12.810 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -20.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -172.669198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.669198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.669198 (E_RNA) where: Base-Base interactions energy: -107.162 where: short stacking energy: -64.890 Base-Backbone interact. energy: 1.717 local terms energy: -67.223952 where: bonds (distance) C4'-P energy: -11.419 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -14.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -197.846016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.846016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.846016 (E_RNA) where: Base-Base interactions energy: -124.511 where: short stacking energy: -60.817 Base-Backbone interact. energy: -0.251 local terms energy: -73.084035 where: bonds (distance) C4'-P energy: -10.560 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -18.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -187.377745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.377745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.377745 (E_RNA) where: Base-Base interactions energy: -121.067 where: short stacking energy: -66.407 Base-Backbone interact. energy: -0.283 local terms energy: -66.027985 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -11.753 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -17.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -153.281796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.281796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.281796 (E_RNA) where: Base-Base interactions energy: -95.610 where: short stacking energy: -39.969 Base-Backbone interact. energy: -0.394 local terms energy: -57.278268 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -11.122 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -7.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -151.548845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.548845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.548845 (E_RNA) where: Base-Base interactions energy: -95.037 where: short stacking energy: -49.725 Base-Backbone interact. energy: -0.489 local terms energy: -56.022789 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -12.695 flat angles P-C4'-P energy: -4.983 tors. eta vs tors. theta energy: -7.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -113.643017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.643017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.643017 (E_RNA) where: Base-Base interactions energy: -49.092 where: short stacking energy: -43.333 Base-Backbone interact. energy: -1.397 local terms energy: -63.153509 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -8.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -79.688363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.688363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.688363 (E_RNA) where: Base-Base interactions energy: -37.751 where: short stacking energy: -17.243 Base-Backbone interact. energy: 0.501 local terms energy: -42.438097 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -5.523 tors. eta vs tors. theta energy: 8.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -79.782040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.782040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.782040 (E_RNA) where: Base-Base interactions energy: -26.257 where: short stacking energy: -26.152 Base-Backbone interact. energy: 0.784 local terms energy: -54.308847 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -5.451 tors. eta vs tors. theta energy: -0.524 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: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -86.081088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.081088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.081088 (E_RNA) where: Base-Base interactions energy: -42.555 where: short stacking energy: -29.032 Base-Backbone interact. energy: 3.990 local terms energy: -47.516321 where: bonds (distance) C4'-P energy: -9.446 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -13.518 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -3.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -220.178575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.178575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.178575 (E_RNA) where: Base-Base interactions energy: -145.771 where: short stacking energy: -78.778 Base-Backbone interact. energy: -0.003 local terms energy: -74.405156 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -18.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -207.162605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.162605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.162605 (E_RNA) where: Base-Base interactions energy: -136.964 where: short stacking energy: -63.460 Base-Backbone interact. energy: -0.067 local terms energy: -70.132510 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -17.206 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: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -175.685754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.685754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.685754 (E_RNA) where: Base-Base interactions energy: -103.522 where: short stacking energy: -60.698 Base-Backbone interact. energy: -0.008 local terms energy: -72.155797 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -16.253 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: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -175.121742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.121742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.121742 (E_RNA) where: Base-Base interactions energy: -103.688 where: short stacking energy: -55.422 Base-Backbone interact. energy: -0.045 local terms energy: -71.389295 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -13.258 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: -18.307 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: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -157.033368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.033368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.033368 (E_RNA) where: Base-Base interactions energy: -90.598 where: short stacking energy: -49.652 Base-Backbone interact. energy: -0.014 local terms energy: -66.421244 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -12.995 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -13.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -108.999218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.999218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.999218 (E_RNA) where: Base-Base interactions energy: -55.897 where: short stacking energy: -55.897 Base-Backbone interact. energy: -0.126 local terms energy: -52.976529 where: bonds (distance) C4'-P energy: -5.755 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -11.858 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -11.601 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: 419 Temperature: 1.200000 Total energy: -125.556028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.556028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.556028 (E_RNA) where: Base-Base interactions energy: -78.481 where: short stacking energy: -48.806 Base-Backbone interact. energy: -0.208 local terms energy: -46.866778 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -12.165 flat angles C4'-P-C4' energy: -6.972 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -6.766 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: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -85.667613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.667613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.667613 (E_RNA) where: Base-Base interactions energy: -36.950 where: short stacking energy: -35.005 Base-Backbone interact. energy: -0.059 local terms energy: -48.658617 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -10.630 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -2.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -92.149053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.149053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.149053 (E_RNA) where: Base-Base interactions energy: -45.964 where: short stacking energy: -20.759 Base-Backbone interact. energy: -0.367 local terms energy: -45.817491 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -13.013 flat angles C4'-P-C4' energy: -9.627 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -2.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -81.974517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.974517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.974517 (E_RNA) where: Base-Base interactions energy: -40.004 where: short stacking energy: -35.388 Base-Backbone interact. energy: -0.071 local terms energy: -41.900447 where: bonds (distance) C4'-P energy: -9.755 bonds (distance) P-C4' energy: -7.142 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: -1.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -221.198153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.198153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.198153 (E_RNA) where: Base-Base interactions energy: -146.373 where: short stacking energy: -72.268 Base-Backbone interact. energy: -0.003 local terms energy: -74.822486 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -18.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -201.735795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.735795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.735795 (E_RNA) where: Base-Base interactions energy: -132.680 where: short stacking energy: -66.760 Base-Backbone interact. energy: -0.055 local terms energy: -69.000731 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -11.302 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -19.661 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: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -171.439075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.439075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.439075 (E_RNA) where: Base-Base interactions energy: -107.326 where: short stacking energy: -56.956 Base-Backbone interact. energy: 0.278 local terms energy: -64.390610 where: bonds (distance) C4'-P energy: -8.398 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -14.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -182.694731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.694731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.694731 (E_RNA) where: Base-Base interactions energy: -110.329 where: short stacking energy: -64.451 Base-Backbone interact. energy: -0.025 local terms energy: -72.340980 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -15.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -160.254352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.254352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.254352 (E_RNA) where: Base-Base interactions energy: -97.254 where: short stacking energy: -49.145 Base-Backbone interact. energy: -0.049 local terms energy: -62.951649 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -7.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -97.887174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.887174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.887174 (E_RNA) where: Base-Base interactions energy: -41.586 where: short stacking energy: -36.447 Base-Backbone interact. energy: -0.306 local terms energy: -55.994520 where: bonds (distance) C4'-P energy: -12.413 bonds (distance) P-C4' energy: -11.228 flat angles C4'-P-C4' energy: -13.262 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -8.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -132.106227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.106227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.106227 (E_RNA) where: Base-Base interactions energy: -76.719 where: short stacking energy: -45.317 Base-Backbone interact. energy: -0.075 local terms energy: -55.312319 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -10.810 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -6.114 tors. eta vs tors. theta energy: -8.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -86.271784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.271784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.271784 (E_RNA) where: Base-Base interactions energy: -36.733 where: short stacking energy: -36.733 Base-Backbone interact. energy: -0.148 local terms energy: -49.391019 where: bonds (distance) C4'-P energy: -12.160 bonds (distance) P-C4' energy: -14.158 flat angles C4'-P-C4' energy: -9.937 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -4.155 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: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -84.143389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.143389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.143389 (E_RNA) where: Base-Base interactions energy: -42.708 where: short stacking energy: -23.936 Base-Backbone interact. energy: -0.213 local terms energy: -41.222413 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -6.888 flat angles P-C4'-P energy: -5.377 tors. eta vs tors. theta energy: -0.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -89.250818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.250818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.250818 (E_RNA) where: Base-Base interactions energy: -39.374 where: short stacking energy: -23.444 Base-Backbone interact. energy: -0.009 local terms energy: -49.867775 where: bonds (distance) C4'-P energy: -6.074 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -5.874 tors. eta vs tors. theta energy: -7.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -220.642601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.642601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.642601 (E_RNA) where: Base-Base interactions energy: -138.280 where: short stacking energy: -76.081 Base-Backbone interact. energy: -0.007 local terms energy: -82.356392 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -24.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -211.183159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.183159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.183159 (E_RNA) where: Base-Base interactions energy: -128.083 where: short stacking energy: -68.830 Base-Backbone interact. energy: -0.001 local terms energy: -83.099440 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -22.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -178.990114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.990114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.990114 (E_RNA) where: Base-Base interactions energy: -110.549 where: short stacking energy: -53.512 Base-Backbone interact. energy: -0.033 local terms energy: -68.407779 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -8.578 tors. eta vs tors. theta energy: -12.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -183.464033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.464033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.464033 (E_RNA) where: Base-Base interactions energy: -114.047 where: short stacking energy: -60.810 Base-Backbone interact. energy: -0.309 local terms energy: -69.107663 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -13.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -178.184541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.184541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.184541 (E_RNA) where: Base-Base interactions energy: -107.716 where: short stacking energy: -63.894 Base-Backbone interact. energy: -0.253 local terms energy: -70.215320 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -13.105 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -15.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -147.755726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.755726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.755726 (E_RNA) where: Base-Base interactions energy: -81.223 where: short stacking energy: -40.261 Base-Backbone interact. energy: -0.016 local terms energy: -66.516877 where: bonds (distance) C4'-P energy: -12.416 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -12.922 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -12.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -100.794771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.794771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.794771 (E_RNA) where: Base-Base interactions energy: -40.793 where: short stacking energy: -42.193 Base-Backbone interact. energy: -0.002 local terms energy: -59.999445 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -13.507 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -4.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -86.125682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.125682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.125682 (E_RNA) where: Base-Base interactions energy: -29.707 where: short stacking energy: -29.707 Base-Backbone interact. energy: -0.185 local terms energy: -56.233125 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -11.103 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -1.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -75.456936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.456936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.456936 (E_RNA) where: Base-Base interactions energy: -43.751 where: short stacking energy: -30.758 Base-Backbone interact. energy: 5.548 local terms energy: -37.254397 where: bonds (distance) C4'-P energy: -10.440 bonds (distance) P-C4' energy: -9.991 flat angles C4'-P-C4' energy: -10.485 flat angles P-C4'-P energy: -5.826 tors. eta vs tors. theta energy: -0.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -74.106997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.106997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.106997 (E_RNA) where: Base-Base interactions energy: -25.695 where: short stacking energy: -23.439 Base-Backbone interact. energy: -0.121 local terms energy: -48.290780 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -8.812 flat angles C4'-P-C4' energy: -10.766 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -5.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -218.889543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.889543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.889543 (E_RNA) where: Base-Base interactions energy: -142.050 where: short stacking energy: -71.610 Base-Backbone interact. energy: -0.034 local terms energy: -76.805340 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -21.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -206.774835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.774835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.774835 (E_RNA) where: Base-Base interactions energy: -139.476 where: short stacking energy: -58.280 Base-Backbone interact. energy: -0.402 local terms energy: -66.896624 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -12.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -179.323323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.323323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.323323 (E_RNA) where: Base-Base interactions energy: -103.553 where: short stacking energy: -59.050 Base-Backbone interact. energy: -0.098 local terms energy: -75.672299 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -19.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -149.487874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.487874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.487874 (E_RNA) where: Base-Base interactions energy: -85.975 where: short stacking energy: -42.959 Base-Backbone interact. energy: 0.205 local terms energy: -63.718141 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -11.571 flat angles C4'-P-C4' energy: -12.909 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -7.793 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: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -157.410928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.410928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.410928 (E_RNA) where: Base-Base interactions energy: -93.783 where: short stacking energy: -54.541 Base-Backbone interact. energy: -0.509 local terms energy: -63.119321 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -11.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -173.573580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.573580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.573580 (E_RNA) where: Base-Base interactions energy: -105.496 where: short stacking energy: -58.266 Base-Backbone interact. energy: 0.443 local terms energy: -68.520505 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -14.658 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: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -90.581979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.581979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.581979 (E_RNA) where: Base-Base interactions energy: -33.509 where: short stacking energy: -32.652 Base-Backbone interact. energy: -0.071 local terms energy: -57.002492 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -3.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -90.330255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.330255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.330255 (E_RNA) where: Base-Base interactions energy: -35.008 where: short stacking energy: -30.225 Base-Backbone interact. energy: -0.052 local terms energy: -55.270071 where: bonds (distance) C4'-P energy: -11.851 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -12.002 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -3.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -80.542947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.542947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.542947 (E_RNA) where: Base-Base interactions energy: -22.061 where: short stacking energy: -22.061 Base-Backbone interact. energy: -0.150 local terms energy: -58.332433 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -6.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -73.567925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.567925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.567925 (E_RNA) where: Base-Base interactions energy: -23.513 where: short stacking energy: -23.024 Base-Backbone interact. energy: -0.008 local terms energy: -50.046836 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -13.188 flat angles C4'-P-C4' energy: -12.064 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -4.686 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: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -220.447920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.447920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.447920 (E_RNA) where: Base-Base interactions energy: -138.446 where: short stacking energy: -71.501 Base-Backbone interact. energy: -0.041 local terms energy: -81.960879 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -21.685 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: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -200.688342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.688342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.688342 (E_RNA) where: Base-Base interactions energy: -135.149 where: short stacking energy: -56.419 Base-Backbone interact. energy: -0.522 local terms energy: -65.017156 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -11.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -187.004141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.004141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.004141 (E_RNA) where: Base-Base interactions energy: -116.716 where: short stacking energy: -61.090 Base-Backbone interact. energy: -0.027 local terms energy: -70.261558 where: bonds (distance) C4'-P energy: -11.775 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -12.266 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -17.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -173.337626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.337626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.337626 (E_RNA) where: Base-Base interactions energy: -104.894 where: short stacking energy: -56.134 Base-Backbone interact. energy: -0.516 local terms energy: -67.927533 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -12.127 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -17.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -157.460780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.460780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.460780 (E_RNA) where: Base-Base interactions energy: -92.063 where: short stacking energy: -51.104 Base-Backbone interact. energy: -0.061 local terms energy: -65.336801 where: bonds (distance) C4'-P energy: -11.501 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -15.902 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: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -152.236887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.236887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.236887 (E_RNA) where: Base-Base interactions energy: -95.210 where: short stacking energy: -49.058 Base-Backbone interact. energy: -0.502 local terms energy: -56.525325 where: bonds (distance) C4'-P energy: -11.230 bonds (distance) P-C4' energy: -10.850 flat angles C4'-P-C4' energy: -12.668 flat angles P-C4'-P energy: -6.040 tors. eta vs tors. theta energy: -15.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -97.427900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.427900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.427900 (E_RNA) where: Base-Base interactions energy: -50.481 where: short stacking energy: -40.630 Base-Backbone interact. energy: -0.272 local terms energy: -46.674315 where: bonds (distance) C4'-P energy: -8.956 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -12.323 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -3.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -86.467799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.467799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.467799 (E_RNA) where: Base-Base interactions energy: -37.146 where: short stacking energy: -18.977 Base-Backbone interact. energy: -0.452 local terms energy: -48.870330 where: bonds (distance) C4'-P energy: -11.332 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -12.595 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -3.020 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: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -96.070676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.070676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.070676 (E_RNA) where: Base-Base interactions energy: -39.477 where: short stacking energy: -36.824 Base-Backbone interact. energy: 0.562 local terms energy: -57.155440 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -9.128 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -6.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -81.884321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.884321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.884321 (E_RNA) where: Base-Base interactions energy: -30.396 where: short stacking energy: -29.783 Base-Backbone interact. energy: -0.645 local terms energy: -50.843369 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -13.745 flat angles C4'-P-C4' energy: -9.906 flat angles P-C4'-P energy: -7.748 tors. eta vs tors. theta energy: -3.351 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: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -212.328874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.328874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.328874 (E_RNA) where: Base-Base interactions energy: -134.998 where: short stacking energy: -58.110 Base-Backbone interact. energy: -0.848 local terms energy: -76.483047 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -9.467 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: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -208.529745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.529745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.529745 (E_RNA) where: Base-Base interactions energy: -136.603 where: short stacking energy: -66.994 Base-Backbone interact. energy: -0.028 local terms energy: -71.898685 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -8.211 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: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -173.778230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.778230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.778230 (E_RNA) where: Base-Base interactions energy: -100.540 where: short stacking energy: -55.079 Base-Backbone interact. energy: -0.145 local terms energy: -73.093471 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -15.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -150.426079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.426079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.426079 (E_RNA) where: Base-Base interactions energy: -93.867 where: short stacking energy: -49.033 Base-Backbone interact. energy: -0.332 local terms energy: -56.226720 where: bonds (distance) C4'-P energy: -11.661 bonds (distance) P-C4' energy: -11.249 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -5.700 tors. eta vs tors. theta energy: -11.840 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: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -172.523227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.523227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.523227 (E_RNA) where: Base-Base interactions energy: -106.813 where: short stacking energy: -58.006 Base-Backbone interact. energy: 1.879 local terms energy: -67.589095 where: bonds (distance) C4'-P energy: -12.270 bonds (distance) P-C4' energy: -12.551 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -18.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -151.177342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.177342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.177342 (E_RNA) where: Base-Base interactions energy: -90.208 where: short stacking energy: -46.581 Base-Backbone interact. energy: -0.038 local terms energy: -60.931213 where: bonds (distance) C4'-P energy: -11.490 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -11.343 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -15.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -100.589621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.589621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.589621 (E_RNA) where: Base-Base interactions energy: -45.666 where: short stacking energy: -30.191 Base-Backbone interact. energy: -1.662 local terms energy: -53.261564 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -10.609 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -1.575 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: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -85.946453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.946453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.946453 (E_RNA) where: Base-Base interactions energy: -33.173 where: short stacking energy: -31.543 Base-Backbone interact. energy: -1.519 local terms energy: -51.254009 where: bonds (distance) C4'-P energy: -10.790 bonds (distance) P-C4' energy: -12.346 flat angles C4'-P-C4' energy: -12.378 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -7.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -89.589790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.589790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.589790 (E_RNA) where: Base-Base interactions energy: -37.789 where: short stacking energy: -33.834 Base-Backbone interact. energy: -0.178 local terms energy: -51.622880 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -12.021 flat angles P-C4'-P energy: -5.380 tors. eta vs tors. theta energy: -5.771 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: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -80.129519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.129519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.129519 (E_RNA) where: Base-Base interactions energy: -27.995 where: short stacking energy: -27.897 Base-Backbone interact. energy: -0.043 local terms energy: -52.091767 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -12.660 flat angles P-C4'-P energy: -5.416 tors. eta vs tors. theta energy: -3.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -215.009537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.009537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.009537 (E_RNA) where: Base-Base interactions energy: -133.779 where: short stacking energy: -65.851 Base-Backbone interact. energy: -0.076 local terms energy: -81.154497 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -18.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -222.179747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.179747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.179747 (E_RNA) where: Base-Base interactions energy: -143.607 where: short stacking energy: -69.492 Base-Backbone interact. energy: -0.462 local terms energy: -78.111406 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -19.714 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: 425 Temperature: 1.000000 Total energy: -186.540085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.540085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.540085 (E_RNA) where: Base-Base interactions energy: -118.554 where: short stacking energy: -61.326 Base-Backbone interact. energy: -1.003 local terms energy: -66.982859 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -11.755 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -16.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -164.521069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.521069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.521069 (E_RNA) where: Base-Base interactions energy: -99.508 where: short stacking energy: -56.051 Base-Backbone interact. energy: -0.055 local terms energy: -64.958203 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -4.421 tors. eta vs tors. theta energy: -13.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -163.269707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.269707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.269707 (E_RNA) where: Base-Base interactions energy: -96.271 where: short stacking energy: -49.891 Base-Backbone interact. energy: 0.218 local terms energy: -67.216723 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -13.836 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -13.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -153.173497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.173497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.173497 (E_RNA) where: Base-Base interactions energy: -85.566 where: short stacking energy: -51.990 Base-Backbone interact. energy: -0.211 local terms energy: -67.395889 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -6.513 tors. eta vs tors. theta energy: -17.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -115.887754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.887754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.887754 (E_RNA) where: Base-Base interactions energy: -56.138 where: short stacking energy: -26.534 Base-Backbone interact. energy: -1.299 local terms energy: -58.450783 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -4.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -99.545291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.545291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.545291 (E_RNA) where: Base-Base interactions energy: -50.855 where: short stacking energy: -35.888 Base-Backbone interact. energy: -0.281 local terms energy: -48.408778 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -10.096 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -1.660 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: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -79.280554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.280554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.280554 (E_RNA) where: Base-Base interactions energy: -34.246 where: short stacking energy: -28.390 Base-Backbone interact. energy: -0.195 local terms energy: -44.840177 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -8.844 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -1.341 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: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -80.691725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.691725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.691725 (E_RNA) where: Base-Base interactions energy: -27.072 where: short stacking energy: -25.973 Base-Backbone interact. energy: -0.133 local terms energy: -53.486247 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -11.616 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -0.825 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: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -228.464766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.464766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.464766 (E_RNA) where: Base-Base interactions energy: -144.336 where: short stacking energy: -69.994 Base-Backbone interact. energy: -0.819 local terms energy: -83.309396 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -20.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -218.213592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.213592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.213592 (E_RNA) where: Base-Base interactions energy: -142.297 where: short stacking energy: -72.174 Base-Backbone interact. energy: -0.357 local terms energy: -75.559452 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -9.842 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -20.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -166.175069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.175069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.175069 (E_RNA) where: Base-Base interactions energy: -93.312 where: short stacking energy: -61.426 Base-Backbone interact. energy: -0.028 local terms energy: -72.834816 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -13.283 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -16.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -182.697029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.697029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.697029 (E_RNA) where: Base-Base interactions energy: -111.106 where: short stacking energy: -57.409 Base-Backbone interact. energy: -1.099 local terms energy: -70.491286 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -12.118 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -19.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -157.343525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.343525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.343525 (E_RNA) where: Base-Base interactions energy: -89.196 where: short stacking energy: -54.236 Base-Backbone interact. energy: -0.012 local terms energy: -68.135559 where: bonds (distance) C4'-P energy: -10.315 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -14.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -164.079938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.079938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.079938 (E_RNA) where: Base-Base interactions energy: -100.649 where: short stacking energy: -54.261 Base-Backbone interact. energy: -0.009 local terms energy: -63.422065 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -15.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -102.113890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.113890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.113890 (E_RNA) where: Base-Base interactions energy: -43.013 where: short stacking energy: -35.551 Base-Backbone interact. energy: -0.086 local terms energy: -59.014341 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -12.047 flat angles P-C4'-P energy: -6.210 tors. eta vs tors. theta energy: -9.002 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: 426 Temperature: 1.250000 Total energy: -107.482990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.482990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.482990 (E_RNA) where: Base-Base interactions energy: -48.403 where: short stacking energy: -31.707 Base-Backbone interact. energy: -0.424 local terms energy: -58.656437 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -6.846 tors. eta vs tors. theta energy: -4.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -83.294979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.294979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.294979 (E_RNA) where: Base-Base interactions energy: -36.818 where: short stacking energy: -34.692 Base-Backbone interact. energy: 1.678 local terms energy: -48.154836 where: bonds (distance) C4'-P energy: -11.710 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -10.083 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -1.813 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: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -80.225226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.225226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.225226 (E_RNA) where: Base-Base interactions energy: -31.959 where: short stacking energy: -27.112 Base-Backbone interact. energy: -0.533 local terms energy: -47.733238 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -5.639 tors. eta vs tors. theta energy: 1.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -223.062402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.062402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.062402 (E_RNA) where: Base-Base interactions energy: -148.711 where: short stacking energy: -66.542 Base-Backbone interact. energy: -0.259 local terms energy: -74.092538 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -18.349 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: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -204.758653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.758653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.758653 (E_RNA) where: Base-Base interactions energy: -134.463 where: short stacking energy: -62.410 Base-Backbone interact. energy: -0.116 local terms energy: -70.179480 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -12.860 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -17.446 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: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -167.258488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.258488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.258488 (E_RNA) where: Base-Base interactions energy: -106.428 where: short stacking energy: -49.258 Base-Backbone interact. energy: -0.031 local terms energy: -60.799204 where: bonds (distance) C4'-P energy: -10.703 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -10.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -163.152600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.152600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.152600 (E_RNA) where: Base-Base interactions energy: -94.949 where: short stacking energy: -59.769 Base-Backbone interact. energy: -0.791 local terms energy: -67.413368 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -12.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -155.881662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.881662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.881662 (E_RNA) where: Base-Base interactions energy: -96.807 where: short stacking energy: -57.312 Base-Backbone interact. energy: -0.137 local terms energy: -58.937860 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -11.645 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -12.285 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: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -152.770696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.770696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.770696 (E_RNA) where: Base-Base interactions energy: -85.155 where: short stacking energy: -40.916 Base-Backbone interact. energy: -1.052 local terms energy: -66.563598 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -7.377 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: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -99.476267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.476267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.476267 (E_RNA) where: Base-Base interactions energy: -43.976 where: short stacking energy: -43.817 Base-Backbone interact. energy: -0.039 local terms energy: -55.461845 where: bonds (distance) C4'-P energy: -10.514 bonds (distance) P-C4' energy: -9.725 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -11.604 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: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -90.298505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.298505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.298505 (E_RNA) where: Base-Base interactions energy: -39.205 where: short stacking energy: -35.787 Base-Backbone interact. energy: -0.119 local terms energy: -50.974205 where: bonds (distance) C4'-P energy: -11.976 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -4.304 tors. eta vs tors. theta energy: -3.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -82.510338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.510338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.510338 (E_RNA) where: Base-Base interactions energy: -29.101 where: short stacking energy: -27.251 Base-Backbone interact. energy: -0.297 local terms energy: -53.112315 where: bonds (distance) C4'-P energy: -11.860 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -7.786 tors. eta vs tors. theta energy: -3.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -84.789745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.789745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.789745 (E_RNA) where: Base-Base interactions energy: -32.787 where: short stacking energy: -16.471 Base-Backbone interact. energy: -1.170 local terms energy: -50.832817 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: 4.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -213.098060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.098060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.098060 (E_RNA) where: Base-Base interactions energy: -137.540 where: short stacking energy: -64.226 Base-Backbone interact. energy: -0.095 local terms energy: -75.462624 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -18.856 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: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -210.551434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.551434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.551434 (E_RNA) where: Base-Base interactions energy: -141.545 where: short stacking energy: -64.664 Base-Backbone interact. energy: -0.016 local terms energy: -68.990654 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -4.749 tors. eta vs tors. theta energy: -19.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -175.162170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.162170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.162170 (E_RNA) where: Base-Base interactions energy: -108.085 where: short stacking energy: -49.273 Base-Backbone interact. energy: -0.078 local terms energy: -66.999172 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -13.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -157.726254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.726254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.726254 (E_RNA) where: Base-Base interactions energy: -94.317 where: short stacking energy: -46.108 Base-Backbone interact. energy: -0.602 local terms energy: -62.807316 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -10.163 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -14.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -172.492847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.492847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.492847 (E_RNA) where: Base-Base interactions energy: -106.265 where: short stacking energy: -53.385 Base-Backbone interact. energy: -0.719 local terms energy: -65.508315 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -9.557 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -18.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -173.336445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.336445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.336445 (E_RNA) where: Base-Base interactions energy: -100.651 where: short stacking energy: -53.146 Base-Backbone interact. energy: -0.045 local terms energy: -72.640995 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -13.876 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -14.697 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: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -106.894908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.894908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.894908 (E_RNA) where: Base-Base interactions energy: -53.434 where: short stacking energy: -40.746 Base-Backbone interact. energy: -0.124 local terms energy: -53.336575 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -6.471 tors. eta vs tors. theta energy: -4.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -83.082882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.082882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.082882 (E_RNA) where: Base-Base interactions energy: -37.199 where: short stacking energy: -34.657 Base-Backbone interact. energy: 0.019 local terms energy: -45.902892 where: bonds (distance) C4'-P energy: -6.017 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -10.426 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: -7.251 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: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -79.484029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.484029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.484029 (E_RNA) where: Base-Base interactions energy: -29.926 where: short stacking energy: -29.926 Base-Backbone interact. energy: -0.023 local terms energy: -49.535560 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -12.675 flat angles C4'-P-C4' energy: -11.261 flat angles P-C4'-P energy: -6.801 tors. eta vs tors. theta energy: -5.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -71.783290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.783290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.783290 (E_RNA) where: Base-Base interactions energy: -21.612 where: short stacking energy: -21.612 Base-Backbone interact. energy: -0.299 local terms energy: -49.872673 where: bonds (distance) C4'-P energy: -10.890 bonds (distance) P-C4' energy: -12.330 flat angles C4'-P-C4' energy: -9.288 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -4.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -212.917829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.917829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.917829 (E_RNA) where: Base-Base interactions energy: -133.427 where: short stacking energy: -63.952 Base-Backbone interact. energy: -0.145 local terms energy: -79.346349 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -13.064 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: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -197.809961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.809961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.809961 (E_RNA) where: Base-Base interactions energy: -123.681 where: short stacking energy: -67.673 Base-Backbone interact. energy: -0.184 local terms energy: -73.945229 where: bonds (distance) C4'-P energy: -10.082 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -20.937 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: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -201.476588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.476588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.476588 (E_RNA) where: Base-Base interactions energy: -126.985 where: short stacking energy: -62.505 Base-Backbone interact. energy: -0.017 local terms energy: -74.474108 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -18.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -175.329962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.329962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.329962 (E_RNA) where: Base-Base interactions energy: -108.874 where: short stacking energy: -53.239 Base-Backbone interact. energy: -0.262 local terms energy: -66.194023 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -9.605 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: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -156.894528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.894528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.894528 (E_RNA) where: Base-Base interactions energy: -89.730 where: short stacking energy: -56.986 Base-Backbone interact. energy: -0.342 local terms energy: -66.822764 where: bonds (distance) C4'-P energy: -11.958 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -15.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -155.025577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.025577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.025577 (E_RNA) where: Base-Base interactions energy: -93.571 where: short stacking energy: -46.210 Base-Backbone interact. energy: -0.276 local terms energy: -61.178726 where: bonds (distance) C4'-P energy: -11.832 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -7.169 tors. eta vs tors. theta energy: -11.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -94.729942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.729942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.729942 (E_RNA) where: Base-Base interactions energy: -39.221 where: short stacking energy: -37.125 Base-Backbone interact. energy: -0.050 local terms energy: -55.458209 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -11.332 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -7.121 tors. eta vs tors. theta energy: -7.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -96.870757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.870757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.870757 (E_RNA) where: Base-Base interactions energy: -44.049 where: short stacking energy: -36.360 Base-Backbone interact. energy: -0.247 local terms energy: -52.574688 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -12.399 flat angles C4'-P-C4' energy: -11.862 flat angles P-C4'-P energy: -5.789 tors. eta vs tors. theta energy: -7.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -89.456056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.456056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.456056 (E_RNA) where: Base-Base interactions energy: -42.266 where: short stacking energy: -38.118 Base-Backbone interact. energy: -0.093 local terms energy: -47.097393 where: bonds (distance) C4'-P energy: -7.297 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -12.858 flat angles P-C4'-P energy: -8.079 tors. eta vs tors. theta energy: -5.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -74.162788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.162788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.162788 (E_RNA) where: Base-Base interactions energy: -20.992 where: short stacking energy: -20.992 Base-Backbone interact. energy: -0.267 local terms energy: -52.903113 where: bonds (distance) C4'-P energy: -10.493 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -2.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -216.909343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.909343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.909343 (E_RNA) where: Base-Base interactions energy: -138.804 where: short stacking energy: -75.578 Base-Backbone interact. energy: -0.001 local terms energy: -78.104207 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -21.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -198.300843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.300843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.300843 (E_RNA) where: Base-Base interactions energy: -122.898 where: short stacking energy: -69.707 Base-Backbone interact. energy: -2.827 local terms energy: -72.575519 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -19.914 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: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -208.030956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.030956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.030956 (E_RNA) where: Base-Base interactions energy: -133.993 where: short stacking energy: -73.853 Base-Backbone interact. energy: -0.009 local terms energy: -74.029456 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -18.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -177.676318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.676318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.676318 (E_RNA) where: Base-Base interactions energy: -108.948 where: short stacking energy: -58.591 Base-Backbone interact. energy: -0.261 local terms energy: -68.467757 where: bonds (distance) C4'-P energy: -12.137 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -6.075 tors. eta vs tors. theta energy: -17.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -148.916286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.916286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.916286 (E_RNA) where: Base-Base interactions energy: -85.935 where: short stacking energy: -48.700 Base-Backbone interact. energy: -0.672 local terms energy: -62.309210 where: bonds (distance) C4'-P energy: -12.224 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -11.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -145.460627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.460627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.460627 (E_RNA) where: Base-Base interactions energy: -91.751 where: short stacking energy: -36.014 Base-Backbone interact. energy: -0.658 local terms energy: -53.051211 where: bonds (distance) C4'-P energy: -7.429 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -10.413 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -7.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -97.439438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.439438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.439438 (E_RNA) where: Base-Base interactions energy: -47.175 where: short stacking energy: -41.397 Base-Backbone interact. energy: -0.035 local terms energy: -50.229319 where: bonds (distance) C4'-P energy: -9.904 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -9.165 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -7.225 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: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -86.427794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.427794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.427794 (E_RNA) where: Base-Base interactions energy: -32.860 where: short stacking energy: -32.803 Base-Backbone interact. energy: -0.184 local terms energy: -53.384650 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: -2.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -89.080387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.080387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.080387 (E_RNA) where: Base-Base interactions energy: -38.634 where: short stacking energy: -22.097 Base-Backbone interact. energy: -1.105 local terms energy: -49.341335 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -5.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -83.440134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.440134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.440134 (E_RNA) where: Base-Base interactions energy: -33.386 where: short stacking energy: -33.386 Base-Backbone interact. energy: -0.185 local terms energy: -49.869107 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -13.010 flat angles C4'-P-C4' energy: -11.787 flat angles P-C4'-P energy: -5.629 tors. eta vs tors. theta energy: -4.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -212.623821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.623821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.623821 (E_RNA) where: Base-Base interactions energy: -138.465 where: short stacking energy: -70.406 Base-Backbone interact. energy: -0.015 local terms energy: -74.143284 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -21.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -203.819601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.819601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.819601 (E_RNA) where: Base-Base interactions energy: -127.886 where: short stacking energy: -73.922 Base-Backbone interact. energy: 0.156 local terms energy: -76.088740 where: bonds (distance) C4'-P energy: -11.441 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -19.878 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: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -195.630461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.630461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.630461 (E_RNA) where: Base-Base interactions energy: -122.702 where: short stacking energy: -73.854 Base-Backbone interact. energy: -0.002 local terms energy: -72.927061 where: bonds (distance) C4'-P energy: -11.756 bonds (distance) P-C4' energy: -13.685 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -21.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -149.041296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.041296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.041296 (E_RNA) where: Base-Base interactions energy: -85.311 where: short stacking energy: -37.550 Base-Backbone interact. energy: -0.103 local terms energy: -63.627604 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -10.057 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: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -154.705573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.705573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.705573 (E_RNA) where: Base-Base interactions energy: -89.103 where: short stacking energy: -47.019 Base-Backbone interact. energy: -0.002 local terms energy: -65.600080 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -12.708 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -10.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -152.918106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.918106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.918106 (E_RNA) where: Base-Base interactions energy: -87.062 where: short stacking energy: -35.125 Base-Backbone interact. energy: -0.116 local terms energy: -65.740504 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -9.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -83.983304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.983304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.983304 (E_RNA) where: Base-Base interactions energy: -29.829 where: short stacking energy: -29.829 Base-Backbone interact. energy: 0.934 local terms energy: -55.088581 where: bonds (distance) C4'-P energy: -10.256 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -5.575 tors. eta vs tors. theta energy: -4.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -93.616079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.616079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.616079 (E_RNA) where: Base-Base interactions energy: -42.001 where: short stacking energy: -37.139 Base-Backbone interact. energy: -0.086 local terms energy: -51.529125 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -11.009 flat angles C4'-P-C4' energy: -12.807 flat angles P-C4'-P energy: -12.320 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: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -85.646411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.646411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.646411 (E_RNA) where: Base-Base interactions energy: -40.441 where: short stacking energy: -16.560 Base-Backbone interact. energy: 1.266 local terms energy: -46.471688 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -10.540 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -2.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -80.401418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.401418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.401418 (E_RNA) where: Base-Base interactions energy: -28.193 where: short stacking energy: -27.261 Base-Backbone interact. energy: -0.092 local terms energy: -52.116828 where: bonds (distance) C4'-P energy: -11.217 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -14.424 flat angles P-C4'-P energy: -6.169 tors. eta vs tors. theta energy: -2.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -214.594299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.594299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.594299 (E_RNA) where: Base-Base interactions energy: -131.942 where: short stacking energy: -66.184 Base-Backbone interact. energy: -0.019 local terms energy: -82.634054 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -23.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -209.857759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.857759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.857759 (E_RNA) where: Base-Base interactions energy: -135.845 where: short stacking energy: -71.730 Base-Backbone interact. energy: -1.382 local terms energy: -72.630846 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -12.369 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -19.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -183.241662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.241662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.241662 (E_RNA) where: Base-Base interactions energy: -115.646 where: short stacking energy: -60.275 Base-Backbone interact. energy: -0.426 local terms energy: -67.169416 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -11.989 flat angles C4'-P-C4' energy: -13.755 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -18.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -160.664649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.664649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.664649 (E_RNA) where: Base-Base interactions energy: -89.880 where: short stacking energy: -56.249 Base-Backbone interact. energy: -0.429 local terms energy: -70.355505 where: bonds (distance) C4'-P energy: -12.362 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -15.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -170.032136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.032136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.032136 (E_RNA) where: Base-Base interactions energy: -105.405 where: short stacking energy: -56.557 Base-Backbone interact. energy: -0.290 local terms energy: -64.337281 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: -14.678 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: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -153.141527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.141527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.141527 (E_RNA) where: Base-Base interactions energy: -78.347 where: short stacking energy: -51.438 Base-Backbone interact. energy: -0.011 local terms energy: -74.783553 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -18.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -95.044121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.044121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.044121 (E_RNA) where: Base-Base interactions energy: -40.469 where: short stacking energy: -40.467 Base-Backbone interact. energy: -0.122 local terms energy: -54.453196 where: bonds (distance) C4'-P energy: -11.727 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -12.545 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -5.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -101.293589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.293589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.293589 (E_RNA) where: Base-Base interactions energy: -39.984 where: short stacking energy: -24.548 Base-Backbone interact. energy: 0.286 local terms energy: -61.596066 where: bonds (distance) C4'-P energy: -11.258 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -8.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -89.160584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.160584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.160584 (E_RNA) where: Base-Base interactions energy: -45.905 where: short stacking energy: -36.390 Base-Backbone interact. energy: -0.316 local terms energy: -42.940402 where: bonds (distance) C4'-P energy: -10.666 bonds (distance) P-C4' energy: -12.671 flat angles C4'-P-C4' energy: -10.342 flat angles P-C4'-P energy: -3.258 tors. eta vs tors. theta energy: -6.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -89.898501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.898501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.898501 (E_RNA) where: Base-Base interactions energy: -33.537 where: short stacking energy: -33.537 Base-Backbone interact. energy: -0.089 local terms energy: -56.272134 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -10.063 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -7.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -206.534755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.534755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.534755 (E_RNA) where: Base-Base interactions energy: -141.311 where: short stacking energy: -71.127 Base-Backbone interact. energy: -0.469 local terms energy: -64.755292 where: bonds (distance) C4'-P energy: -7.677 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -19.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -203.763570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.763570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.763570 (E_RNA) where: Base-Base interactions energy: -122.655 where: short stacking energy: -71.339 Base-Backbone interact. energy: -1.414 local terms energy: -79.694202 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -21.050 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: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -194.435231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.435231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.435231 (E_RNA) where: Base-Base interactions energy: -117.069 where: short stacking energy: -62.108 Base-Backbone interact. energy: -1.137 local terms energy: -76.229132 where: bonds (distance) C4'-P energy: -12.112 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -18.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -159.620546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.620546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.620546 (E_RNA) where: Base-Base interactions energy: -94.500 where: short stacking energy: -44.584 Base-Backbone interact. energy: 0.108 local terms energy: -65.228801 where: bonds (distance) C4'-P energy: -11.700 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -11.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -146.541469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.541469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.541469 (E_RNA) where: Base-Base interactions energy: -87.429 where: short stacking energy: -54.473 Base-Backbone interact. energy: -0.332 local terms energy: -58.780172 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -9.184 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -11.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -148.176314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.176314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.176314 (E_RNA) where: Base-Base interactions energy: -84.881 where: short stacking energy: -31.863 Base-Backbone interact. energy: -0.168 local terms energy: -63.127041 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -11.043 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -5.138 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: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -89.110949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.110949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.110949 (E_RNA) where: Base-Base interactions energy: -37.195 where: short stacking energy: -31.342 Base-Backbone interact. energy: -0.278 local terms energy: -51.638554 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -11.193 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -1.001 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: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -89.630937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.630937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.630937 (E_RNA) where: Base-Base interactions energy: -39.390 where: short stacking energy: -34.784 Base-Backbone interact. energy: -0.274 local terms energy: -49.966680 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -10.461 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -4.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -76.245068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.245068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.245068 (E_RNA) where: Base-Base interactions energy: -25.936 where: short stacking energy: -23.437 Base-Backbone interact. energy: -1.067 local terms energy: -49.241901 where: bonds (distance) C4'-P energy: -10.908 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: 0.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -72.766829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.766829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.766829 (E_RNA) where: Base-Base interactions energy: -22.993 where: short stacking energy: -22.565 Base-Backbone interact. energy: -0.063 local terms energy: -49.710852 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -12.532 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: -4.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -216.108115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.108115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.108115 (E_RNA) where: Base-Base interactions energy: -135.320 where: short stacking energy: -68.710 Base-Backbone interact. energy: -0.003 local terms energy: -80.785399 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -19.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -212.120689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.120689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.120689 (E_RNA) where: Base-Base interactions energy: -132.636 where: short stacking energy: -73.937 Base-Backbone interact. energy: -0.492 local terms energy: -78.992344 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -19.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -167.321760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.321760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.321760 (E_RNA) where: Base-Base interactions energy: -96.452 where: short stacking energy: -57.017 Base-Backbone interact. energy: -0.937 local terms energy: -69.932267 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -13.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -171.225795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.225795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.225795 (E_RNA) where: Base-Base interactions energy: -100.964 where: short stacking energy: -52.856 Base-Backbone interact. energy: -0.028 local terms energy: -70.233760 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -12.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -161.677960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.677960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.677960 (E_RNA) where: Base-Base interactions energy: -98.324 where: short stacking energy: -56.091 Base-Backbone interact. energy: -0.036 local terms energy: -63.317866 where: bonds (distance) C4'-P energy: -11.504 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -14.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -144.541655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.541655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.541655 (E_RNA) where: Base-Base interactions energy: -85.762 where: short stacking energy: -49.671 Base-Backbone interact. energy: -0.016 local terms energy: -58.763362 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -4.789 tors. eta vs tors. theta energy: -8.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -98.549535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.549535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.549535 (E_RNA) where: Base-Base interactions energy: -45.968 where: short stacking energy: -45.968 Base-Backbone interact. energy: -0.034 local terms energy: -52.547836 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -12.782 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: -6.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -129.675884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.675884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.675884 (E_RNA) where: Base-Base interactions energy: -78.733 where: short stacking energy: -42.939 Base-Backbone interact. energy: -0.476 local terms energy: -50.467231 where: bonds (distance) C4'-P energy: -11.357 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -8.737 flat angles P-C4'-P energy: -3.670 tors. eta vs tors. theta energy: -11.639 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: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -83.146102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.146102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.146102 (E_RNA) where: Base-Base interactions energy: -34.180 where: short stacking energy: -31.047 Base-Backbone interact. energy: -0.211 local terms energy: -48.755235 where: bonds (distance) C4'-P energy: -5.600 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -9.867 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -7.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -88.520068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.520068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.520068 (E_RNA) where: Base-Base interactions energy: -47.346 where: short stacking energy: -26.424 Base-Backbone interact. energy: -0.061 local terms energy: -41.113545 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -12.056 flat angles C4'-P-C4' energy: -4.957 flat angles P-C4'-P energy: -3.907 tors. eta vs tors. theta energy: -5.582 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: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -217.601389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.601389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.601389 (E_RNA) where: Base-Base interactions energy: -134.033 where: short stacking energy: -72.619 Base-Backbone interact. energy: -0.000 local terms energy: -83.568247 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -22.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -182.487734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.487734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.487734 (E_RNA) where: Base-Base interactions energy: -123.012 where: short stacking energy: -59.445 Base-Backbone interact. energy: 1.667 local terms energy: -61.142926 where: bonds (distance) C4'-P energy: -12.143 bonds (distance) P-C4' energy: -11.008 flat angles C4'-P-C4' energy: -12.498 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -13.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -197.078273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.078273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.078273 (E_RNA) where: Base-Base interactions energy: -123.737 where: short stacking energy: -63.369 Base-Backbone interact. energy: -0.080 local terms energy: -73.261142 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -17.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -171.244946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.244946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.244946 (E_RNA) where: Base-Base interactions energy: -102.771 where: short stacking energy: -58.117 Base-Backbone interact. energy: -0.025 local terms energy: -68.448304 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -13.559 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -14.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -160.529765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.529765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.529765 (E_RNA) where: Base-Base interactions energy: -103.495 where: short stacking energy: -58.991 Base-Backbone interact. energy: -0.162 local terms energy: -56.872862 where: bonds (distance) C4'-P energy: -11.176 bonds (distance) P-C4' energy: -8.731 flat angles C4'-P-C4' energy: -10.198 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -14.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -142.406295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.406295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.406295 (E_RNA) where: Base-Base interactions energy: -98.893 where: short stacking energy: -43.970 Base-Backbone interact. energy: 0.073 local terms energy: -43.586418 where: bonds (distance) C4'-P energy: -11.028 bonds (distance) P-C4' energy: -10.321 flat angles C4'-P-C4' energy: -13.354 flat angles P-C4'-P energy: -2.370 tors. eta vs tors. theta energy: -6.514 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: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -97.586956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.586956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.586956 (E_RNA) where: Base-Base interactions energy: -40.351 where: short stacking energy: -39.475 Base-Backbone interact. energy: -0.020 local terms energy: -57.215932 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -5.226 tors. eta vs tors. theta energy: -9.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -83.156863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.156863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.156863 (E_RNA) where: Base-Base interactions energy: -34.603 where: short stacking energy: -32.930 Base-Backbone interact. energy: -0.011 local terms energy: -48.542588 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -9.859 flat angles P-C4'-P energy: -6.385 tors. eta vs tors. theta energy: -4.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -144.310651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.310651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.310651 (E_RNA) where: Base-Base interactions energy: -95.730 where: short stacking energy: -46.763 Base-Backbone interact. energy: -0.040 local terms energy: -48.541046 where: bonds (distance) C4'-P energy: -9.308 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -6.109 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -9.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -79.982136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.982136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.982136 (E_RNA) where: Base-Base interactions energy: -33.210 where: short stacking energy: -33.191 Base-Backbone interact. energy: -0.333 local terms energy: -46.438995 where: bonds (distance) C4'-P energy: -6.555 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -11.722 flat angles P-C4'-P energy: -5.993 tors. eta vs tors. theta energy: -6.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -192.438520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.438520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.438520 (E_RNA) where: Base-Base interactions energy: -131.369 where: short stacking energy: -72.320 Base-Backbone interact. energy: -0.045 local terms energy: -61.023845 where: bonds (distance) C4'-P energy: -11.403 bonds (distance) P-C4' energy: -11.222 flat angles C4'-P-C4' energy: -13.533 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -15.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -214.149430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.149430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.149430 (E_RNA) where: Base-Base interactions energy: -138.951 where: short stacking energy: -66.436 Base-Backbone interact. energy: -0.525 local terms energy: -74.672610 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -17.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -178.612415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.612415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.612415 (E_RNA) where: Base-Base interactions energy: -105.210 where: short stacking energy: -49.039 Base-Backbone interact. energy: -0.141 local terms energy: -73.260722 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -17.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -160.273587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.273587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.273587 (E_RNA) where: Base-Base interactions energy: -90.980 where: short stacking energy: -50.953 Base-Backbone interact. energy: -0.408 local terms energy: -68.885142 where: bonds (distance) C4'-P energy: -10.882 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -16.320 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: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -146.749551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.749551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.749551 (E_RNA) where: Base-Base interactions energy: -87.261 where: short stacking energy: -41.571 Base-Backbone interact. energy: -0.064 local terms energy: -59.424442 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: -11.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -171.299445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.299445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.299445 (E_RNA) where: Base-Base interactions energy: -93.829 where: short stacking energy: -55.803 Base-Backbone interact. energy: -0.042 local terms energy: -77.428310 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -15.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -100.627794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.627794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.627794 (E_RNA) where: Base-Base interactions energy: -39.417 where: short stacking energy: -34.359 Base-Backbone interact. energy: -0.091 local terms energy: -61.119514 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -3.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -103.713226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.713226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.713226 (E_RNA) where: Base-Base interactions energy: -55.133 where: short stacking energy: -29.876 Base-Backbone interact. energy: -0.186 local terms energy: -48.393674 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: 2.170 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: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -87.792211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.792211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.792211 (E_RNA) where: Base-Base interactions energy: -43.090 where: short stacking energy: -17.109 Base-Backbone interact. energy: -0.054 local terms energy: -44.648320 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -8.867 flat angles P-C4'-P energy: -6.492 tors. eta vs tors. theta energy: 0.835 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: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -83.805560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.805560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.805560 (E_RNA) where: Base-Base interactions energy: -45.466 where: short stacking energy: -30.640 Base-Backbone interact. energy: -0.919 local terms energy: -37.420396 where: bonds (distance) C4'-P energy: -9.769 bonds (distance) P-C4' energy: -7.835 flat angles C4'-P-C4' energy: -9.632 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -0.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -204.799388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.799388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.799388 (E_RNA) where: Base-Base interactions energy: -125.360 where: short stacking energy: -62.748 Base-Backbone interact. energy: -3.126 local terms energy: -76.314069 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -19.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -207.577821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.577821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.577821 (E_RNA) where: Base-Base interactions energy: -128.522 where: short stacking energy: -70.098 Base-Backbone interact. energy: -0.085 local terms energy: -78.970421 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -20.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -162.184589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.184589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.184589 (E_RNA) where: Base-Base interactions energy: -93.564 where: short stacking energy: -56.429 Base-Backbone interact. energy: -0.601 local terms energy: -68.019979 where: bonds (distance) C4'-P energy: -9.854 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -12.087 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: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -165.998315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.998315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.998315 (E_RNA) where: Base-Base interactions energy: -99.246 where: short stacking energy: -59.760 Base-Backbone interact. energy: -0.599 local terms energy: -66.153383 where: bonds (distance) C4'-P energy: -10.488 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -15.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -158.376968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.376968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.376968 (E_RNA) where: Base-Base interactions energy: -92.288 where: short stacking energy: -52.353 Base-Backbone interact. energy: -0.234 local terms energy: -65.855614 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -12.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -164.194717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.194717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.194717 (E_RNA) where: Base-Base interactions energy: -91.437 where: short stacking energy: -50.780 Base-Backbone interact. energy: -0.075 local terms energy: -72.682140 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -12.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -98.907636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.907636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.907636 (E_RNA) where: Base-Base interactions energy: -44.271 where: short stacking energy: -44.271 Base-Backbone interact. energy: -0.238 local terms energy: -54.398330 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -9.233 flat angles C4'-P-C4' energy: -14.037 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: -9.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -102.409562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.409562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.409562 (E_RNA) where: Base-Base interactions energy: -44.715 where: short stacking energy: -28.852 Base-Backbone interact. energy: -0.206 local terms energy: -57.489183 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -12.102 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -5.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -85.540170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.540170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.540170 (E_RNA) where: Base-Base interactions energy: -35.281 where: short stacking energy: -35.281 Base-Backbone interact. energy: 0.153 local terms energy: -50.412210 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -10.501 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -4.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -75.856066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.856066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.856066 (E_RNA) where: Base-Base interactions energy: -25.843 where: short stacking energy: -24.531 Base-Backbone interact. energy: 1.516 local terms energy: -51.529733 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -6.376 tors. eta vs tors. theta energy: -1.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -214.413201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.413201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.413201 (E_RNA) where: Base-Base interactions energy: -132.176 where: short stacking energy: -75.631 Base-Backbone interact. energy: -0.330 local terms energy: -81.907507 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -20.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -201.952362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.952362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.952362 (E_RNA) where: Base-Base interactions energy: -123.545 where: short stacking energy: -70.628 Base-Backbone interact. energy: -0.935 local terms energy: -77.472235 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -20.041 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: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -172.135492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.135492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.135492 (E_RNA) where: Base-Base interactions energy: -111.601 where: short stacking energy: -60.185 Base-Backbone interact. energy: 1.388 local terms energy: -61.922553 where: bonds (distance) C4'-P energy: -10.100 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -10.579 flat angles P-C4'-P energy: -8.978 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: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -170.670477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.670477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.670477 (E_RNA) where: Base-Base interactions energy: -106.852 where: short stacking energy: -54.864 Base-Backbone interact. energy: 0.601 local terms energy: -64.419398 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -12.159 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -11.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -155.567941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.567941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.567941 (E_RNA) where: Base-Base interactions energy: -91.749 where: short stacking energy: -51.181 Base-Backbone interact. energy: -1.142 local terms energy: -62.677291 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -12.026 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -10.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -149.920784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.920784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.920784 (E_RNA) where: Base-Base interactions energy: -84.939 where: short stacking energy: -49.802 Base-Backbone interact. energy: -0.672 local terms energy: -64.309566 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -10.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -102.190191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.190191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.190191 (E_RNA) where: Base-Base interactions energy: -39.085 where: short stacking energy: -36.588 Base-Backbone interact. energy: -0.077 local terms energy: -63.028127 where: bonds (distance) C4'-P energy: -10.588 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -11.289 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: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -85.063809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.063809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.063809 (E_RNA) where: Base-Base interactions energy: -32.931 where: short stacking energy: -27.451 Base-Backbone interact. energy: -0.916 local terms energy: -51.217707 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -8.138 flat angles P-C4'-P energy: -7.247 tors. eta vs tors. theta energy: -6.217 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: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -81.582876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.582876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.582876 (E_RNA) where: Base-Base interactions energy: -31.472 where: short stacking energy: -24.069 Base-Backbone interact. energy: -0.246 local terms energy: -49.864919 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -11.072 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: 0.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -76.779562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.779562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.779562 (E_RNA) where: Base-Base interactions energy: -35.535 where: short stacking energy: -20.445 Base-Backbone interact. energy: -0.204 local terms energy: -41.040898 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -10.064 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -3.581 tors. eta vs tors. theta energy: 1.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -209.242554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.242554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.242554 (E_RNA) where: Base-Base interactions energy: -131.108 where: short stacking energy: -65.261 Base-Backbone interact. energy: -0.014 local terms energy: -78.120647 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -20.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -188.140834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.140834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.140834 (E_RNA) where: Base-Base interactions energy: -120.176 where: short stacking energy: -60.023 Base-Backbone interact. energy: -0.176 local terms energy: -67.788987 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: -14.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -185.205800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.205800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.205800 (E_RNA) where: Base-Base interactions energy: -115.669 where: short stacking energy: -61.793 Base-Backbone interact. energy: -1.472 local terms energy: -68.065211 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -15.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -162.307245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.307245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.307245 (E_RNA) where: Base-Base interactions energy: -99.356 where: short stacking energy: -47.987 Base-Backbone interact. energy: -0.163 local terms energy: -62.787956 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -12.312 flat angles C4'-P-C4' energy: -13.273 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -13.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -174.048242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.048242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.048242 (E_RNA) where: Base-Base interactions energy: -102.694 where: short stacking energy: -52.296 Base-Backbone interact. energy: -0.114 local terms energy: -71.240524 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -10.406 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: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -147.460103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.460103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.460103 (E_RNA) where: Base-Base interactions energy: -85.257 where: short stacking energy: -45.694 Base-Backbone interact. energy: -0.915 local terms energy: -61.288126 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -13.292 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -6.474 tors. eta vs tors. theta energy: -9.919 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: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -98.279675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.279675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.279675 (E_RNA) where: Base-Base interactions energy: -49.673 where: short stacking energy: -26.522 Base-Backbone interact. energy: -0.397 local terms energy: -48.209481 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -11.462 flat angles C4'-P-C4' energy: -11.850 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -1.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -79.266412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.266412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.266412 (E_RNA) where: Base-Base interactions energy: -26.667 where: short stacking energy: -26.667 Base-Backbone interact. energy: -0.215 local terms energy: -52.384944 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -10.781 flat angles P-C4'-P energy: -8.237 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: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -88.286944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.286944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.286944 (E_RNA) where: Base-Base interactions energy: -30.930 where: short stacking energy: -30.801 Base-Backbone interact. energy: -1.608 local terms energy: -55.749393 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -2.751 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: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -76.379565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.379565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.379565 (E_RNA) where: Base-Base interactions energy: -32.742 where: short stacking energy: -32.155 Base-Backbone interact. energy: -0.070 local terms energy: -43.567124 where: bonds (distance) C4'-P energy: -11.666 bonds (distance) P-C4' energy: -12.125 flat angles C4'-P-C4' energy: -11.148 flat angles P-C4'-P energy: -4.693 tors. eta vs tors. theta energy: -3.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -211.303919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.303919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.303919 (E_RNA) where: Base-Base interactions energy: -134.253 where: short stacking energy: -65.299 Base-Backbone interact. energy: -0.402 local terms energy: -76.649494 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -20.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -188.098044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.098044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.098044 (E_RNA) where: Base-Base interactions energy: -118.267 where: short stacking energy: -59.617 Base-Backbone interact. energy: -0.128 local terms energy: -69.703436 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -16.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -196.256989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.256989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.256989 (E_RNA) where: Base-Base interactions energy: -124.565 where: short stacking energy: -64.694 Base-Backbone interact. energy: -0.127 local terms energy: -71.565361 where: bonds (distance) C4'-P energy: -9.954 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -18.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -189.153437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.153437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.153437 (E_RNA) where: Base-Base interactions energy: -112.287 where: short stacking energy: -61.968 Base-Backbone interact. energy: -0.939 local terms energy: -75.927875 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -12.367 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -19.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -154.862679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.862679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.862679 (E_RNA) where: Base-Base interactions energy: -90.938 where: short stacking energy: -52.584 Base-Backbone interact. energy: -0.318 local terms energy: -63.606034 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -12.587 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -9.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -157.974732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.974732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.974732 (E_RNA) where: Base-Base interactions energy: -89.728 where: short stacking energy: -41.784 Base-Backbone interact. energy: -0.163 local terms energy: -68.083109 where: bonds (distance) C4'-P energy: -11.191 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -13.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -92.330888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.330888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.330888 (E_RNA) where: Base-Base interactions energy: -50.053 where: short stacking energy: -39.204 Base-Backbone interact. energy: -0.096 local terms energy: -42.182027 where: bonds (distance) C4'-P energy: -9.266 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -7.584 flat angles P-C4'-P energy: -6.326 tors. eta vs tors. theta energy: -3.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -89.572858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.572858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.572858 (E_RNA) where: Base-Base interactions energy: -44.910 where: short stacking energy: -15.812 Base-Backbone interact. energy: -0.563 local terms energy: -44.099648 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -12.406 flat angles C4'-P-C4' energy: -9.656 flat angles P-C4'-P energy: -6.830 tors. eta vs tors. theta energy: 0.638 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: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -79.726872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.726872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.726872 (E_RNA) where: Base-Base interactions energy: -33.137 where: short stacking energy: -26.308 Base-Backbone interact. energy: 0.648 local terms energy: -47.238522 where: bonds (distance) C4'-P energy: -12.849 bonds (distance) P-C4' energy: -9.673 flat angles C4'-P-C4' energy: -12.383 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -2.373 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: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -85.414509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.414509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.414509 (E_RNA) where: Base-Base interactions energy: -44.360 where: short stacking energy: -20.845 Base-Backbone interact. energy: -0.085 local terms energy: -40.969434 where: bonds (distance) C4'-P energy: -10.247 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -5.487 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: -1.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -215.161974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.161974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.161974 (E_RNA) where: Base-Base interactions energy: -133.403 where: short stacking energy: -71.118 Base-Backbone interact. energy: -0.022 local terms energy: -81.736628 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -21.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -186.936311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.936311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.936311 (E_RNA) where: Base-Base interactions energy: -115.358 where: short stacking energy: -52.390 Base-Backbone interact. energy: -0.654 local terms energy: -70.923983 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -15.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -176.837442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.837442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.837442 (E_RNA) where: Base-Base interactions energy: -106.876 where: short stacking energy: -66.742 Base-Backbone interact. energy: -0.040 local terms energy: -69.921891 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -17.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -148.204006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.204006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.204006 (E_RNA) where: Base-Base interactions energy: -84.353 where: short stacking energy: -54.403 Base-Backbone interact. energy: -0.028 local terms energy: -63.823418 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -11.492 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -13.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -160.259691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.259691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.259691 (E_RNA) where: Base-Base interactions energy: -92.989 where: short stacking energy: -56.856 Base-Backbone interact. energy: -0.054 local terms energy: -67.216122 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -13.238 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -16.704 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: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -99.538252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.538252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.538252 (E_RNA) where: Base-Base interactions energy: -40.256 where: short stacking energy: -40.256 Base-Backbone interact. energy: -0.026 local terms energy: -59.255972 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -12.577 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: -9.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -136.996000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.996000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.996000 (E_RNA) where: Base-Base interactions energy: -72.655 where: short stacking energy: -43.512 Base-Backbone interact. energy: -0.926 local terms energy: -63.415000 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -9.763 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: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -100.931477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.931477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.931477 (E_RNA) where: Base-Base interactions energy: -46.032 where: short stacking energy: -30.084 Base-Backbone interact. energy: -0.326 local terms energy: -54.573819 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -7.724 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -2.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -88.601457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.601457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.601457 (E_RNA) where: Base-Base interactions energy: -32.179 where: short stacking energy: -30.517 Base-Backbone interact. energy: -0.187 local terms energy: -56.235369 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -11.297 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -5.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -71.565657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.565657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.565657 (E_RNA) where: Base-Base interactions energy: -24.128 where: short stacking energy: -20.881 Base-Backbone interact. energy: 0.841 local terms energy: -48.278321 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: 5.309 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: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -211.244197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.244197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.244197 (E_RNA) where: Base-Base interactions energy: -133.641 where: short stacking energy: -67.629 Base-Backbone interact. energy: -0.009 local terms energy: -77.594613 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -20.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -198.159556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.159556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.159556 (E_RNA) where: Base-Base interactions energy: -122.254 where: short stacking energy: -72.357 Base-Backbone interact. energy: -1.120 local terms energy: -74.785851 where: bonds (distance) C4'-P energy: -12.308 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -22.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -168.338797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.338797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.338797 (E_RNA) where: Base-Base interactions energy: -105.428 where: short stacking energy: -43.874 Base-Backbone interact. energy: -0.328 local terms energy: -62.583164 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -10.734 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -12.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -161.526102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.526102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.526102 (E_RNA) where: Base-Base interactions energy: -93.738 where: short stacking energy: -52.985 Base-Backbone interact. energy: -0.526 local terms energy: -67.262484 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -12.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -155.576559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.576559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.576559 (E_RNA) where: Base-Base interactions energy: -88.223 where: short stacking energy: -52.215 Base-Backbone interact. energy: -0.293 local terms energy: -67.060918 where: bonds (distance) C4'-P energy: -9.345 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -15.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -98.629796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.629796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.629796 (E_RNA) where: Base-Base interactions energy: -42.356 where: short stacking energy: -39.566 Base-Backbone interact. energy: -0.084 local terms energy: -56.189433 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -8.404 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: -8.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -140.547511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.547511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.547511 (E_RNA) where: Base-Base interactions energy: -89.986 where: short stacking energy: -42.380 Base-Backbone interact. energy: 1.331 local terms energy: -51.891857 where: bonds (distance) C4'-P energy: -7.280 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -10.377 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -9.225 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: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -83.798964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.798964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.798964 (E_RNA) where: Base-Base interactions energy: -30.616 where: short stacking energy: -30.616 Base-Backbone interact. energy: -0.063 local terms energy: -53.119464 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -5.986 tors. eta vs tors. theta energy: -5.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -83.148469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.148469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.148469 (E_RNA) where: Base-Base interactions energy: -30.985 where: short stacking energy: -30.985 Base-Backbone interact. energy: -0.482 local terms energy: -51.681602 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -12.765 flat angles P-C4'-P energy: -5.818 tors. eta vs tors. theta energy: -4.637 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: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -78.486729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.486729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.486729 (E_RNA) where: Base-Base interactions energy: -23.147 where: short stacking energy: -23.247 Base-Backbone interact. energy: -0.115 local terms energy: -55.224641 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -12.761 flat angles C4'-P-C4' energy: -10.896 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -5.742 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: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -218.204928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.204928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.204928 (E_RNA) where: Base-Base interactions energy: -141.748 where: short stacking energy: -71.212 Base-Backbone interact. energy: -0.061 local terms energy: -76.396180 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -19.304 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: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -198.443905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.443905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.443905 (E_RNA) where: Base-Base interactions energy: -124.118 where: short stacking energy: -67.671 Base-Backbone interact. energy: -0.001 local terms energy: -74.324447 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -14.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -175.256787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.256787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.256787 (E_RNA) where: Base-Base interactions energy: -110.743 where: short stacking energy: -46.206 Base-Backbone interact. energy: -0.165 local terms energy: -64.348498 where: bonds (distance) C4'-P energy: -11.680 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -10.928 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: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -164.280800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.280800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.280800 (E_RNA) where: Base-Base interactions energy: -99.508 where: short stacking energy: -49.004 Base-Backbone interact. energy: -0.041 local terms energy: -64.731381 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -12.856 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -8.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -153.737174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.737174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.737174 (E_RNA) where: Base-Base interactions energy: -96.282 where: short stacking energy: -49.558 Base-Backbone interact. energy: -0.411 local terms energy: -57.044359 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -12.394 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -5.224 tors. eta vs tors. theta energy: -7.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -133.562663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.562663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.562663 (E_RNA) where: Base-Base interactions energy: -75.364 where: short stacking energy: -43.634 Base-Backbone interact. energy: 0.646 local terms energy: -58.844172 where: bonds (distance) C4'-P energy: -11.831 bonds (distance) P-C4' energy: -7.565 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -11.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -94.498418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.498418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.498418 (E_RNA) where: Base-Base interactions energy: -47.383 where: short stacking energy: -33.070 Base-Backbone interact. energy: 2.015 local terms energy: -49.130201 where: bonds (distance) C4'-P energy: -10.428 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -12.194 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -2.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -91.390719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.390719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.390719 (E_RNA) where: Base-Base interactions energy: -40.831 where: short stacking energy: -26.168 Base-Backbone interact. energy: 0.938 local terms energy: -51.497982 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -10.819 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: 0.619 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: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -80.484196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.484196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.484196 (E_RNA) where: Base-Base interactions energy: -26.107 where: short stacking energy: -25.955 Base-Backbone interact. energy: -0.293 local terms energy: -54.084660 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -10.976 flat angles C4'-P-C4' energy: -12.717 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -7.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -83.797750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.797750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.797750 (E_RNA) where: Base-Base interactions energy: -31.708 where: short stacking energy: -24.381 Base-Backbone interact. energy: -0.170 local terms energy: -51.920519 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -4.667 tors. eta vs tors. theta energy: -0.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -212.023360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.023360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.023360 (E_RNA) where: Base-Base interactions energy: -133.650 where: short stacking energy: -63.159 Base-Backbone interact. energy: -0.077 local terms energy: -78.297064 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -22.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -189.665691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.665691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.665691 (E_RNA) where: Base-Base interactions energy: -121.057 where: short stacking energy: -60.033 Base-Backbone interact. energy: -0.186 local terms energy: -68.422344 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -11.713 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -16.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -174.800081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.800081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.800081 (E_RNA) where: Base-Base interactions energy: -118.617 where: short stacking energy: -45.123 Base-Backbone interact. energy: -0.626 local terms energy: -55.557108 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -10.600 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -7.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -174.074489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.074489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.074489 (E_RNA) where: Base-Base interactions energy: -102.162 where: short stacking energy: -48.630 Base-Backbone interact. energy: -0.523 local terms energy: -71.389511 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -11.963 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: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -158.284614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.284614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.284614 (E_RNA) where: Base-Base interactions energy: -94.355 where: short stacking energy: -59.103 Base-Backbone interact. energy: -0.049 local terms energy: -63.879933 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -12.766 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -7.770 tors. eta vs tors. theta energy: -16.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -92.847964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.847964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.847964 (E_RNA) where: Base-Base interactions energy: -35.193 where: short stacking energy: -31.962 Base-Backbone interact. energy: -0.296 local terms energy: -57.358851 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -10.826 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -4.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -97.739620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.739620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.739620 (E_RNA) where: Base-Base interactions energy: -48.945 where: short stacking energy: -43.358 Base-Backbone interact. energy: 0.998 local terms energy: -49.792290 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -1.570 tors. eta vs tors. theta energy: -3.814 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: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -83.071959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.071959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.071959 (E_RNA) where: Base-Base interactions energy: -38.474 where: short stacking energy: -29.109 Base-Backbone interact. energy: -0.016 local terms energy: -44.581297 where: bonds (distance) C4'-P energy: -10.943 bonds (distance) P-C4' energy: -11.508 flat angles C4'-P-C4' energy: -12.252 flat angles P-C4'-P energy: -9.846 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: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -88.960212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.960212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.960212 (E_RNA) where: Base-Base interactions energy: -44.184 where: short stacking energy: -37.006 Base-Backbone interact. energy: -0.302 local terms energy: -44.474151 where: bonds (distance) C4'-P energy: -9.156 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -4.944 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -6.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -79.939412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.939412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.939412 (E_RNA) where: Base-Base interactions energy: -40.409 where: short stacking energy: -27.557 Base-Backbone interact. energy: -0.271 local terms energy: -39.260229 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -8.055 flat angles C4'-P-C4' energy: -5.218 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -4.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -208.372129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.372129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.372129 (E_RNA) where: Base-Base interactions energy: -137.100 where: short stacking energy: -65.557 Base-Backbone interact. energy: 0.456 local terms energy: -71.729006 where: bonds (distance) C4'-P energy: -10.597 bonds (distance) P-C4' energy: -12.304 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -17.018 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: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -179.078906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.078906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.078906 (E_RNA) where: Base-Base interactions energy: -118.835 where: short stacking energy: -55.873 Base-Backbone interact. energy: -0.248 local terms energy: -59.995740 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -7.202 tors. eta vs tors. theta energy: -8.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -196.831959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.831959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.831959 (E_RNA) where: Base-Base interactions energy: -119.739 where: short stacking energy: -66.510 Base-Backbone interact. energy: -0.008 local terms energy: -77.084437 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -16.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -160.914539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.914539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.914539 (E_RNA) where: Base-Base interactions energy: -93.702 where: short stacking energy: -55.600 Base-Backbone interact. energy: 0.635 local terms energy: -67.847456 where: bonds (distance) C4'-P energy: -10.057 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -17.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -166.419182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.419182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.419182 (E_RNA) where: Base-Base interactions energy: -96.576 where: short stacking energy: -52.444 Base-Backbone interact. energy: -0.046 local terms energy: -69.797109 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -13.147 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -16.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -84.485519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.485519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.485519 (E_RNA) where: Base-Base interactions energy: -27.843 where: short stacking energy: -25.964 Base-Backbone interact. energy: -0.047 local terms energy: -56.595598 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -11.089 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -3.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -101.849617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.849617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.849617 (E_RNA) where: Base-Base interactions energy: -37.092 where: short stacking energy: -37.092 Base-Backbone interact. energy: -0.001 local terms energy: -64.756463 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -11.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -92.332239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.332239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.332239 (E_RNA) where: Base-Base interactions energy: -42.336 where: short stacking energy: -33.080 Base-Backbone interact. energy: -0.034 local terms energy: -49.962991 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -12.512 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -2.825 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: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -77.213593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.213593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.213593 (E_RNA) where: Base-Base interactions energy: -31.832 where: short stacking energy: -31.832 Base-Backbone interact. energy: -0.201 local terms energy: -45.181394 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -8.568 flat angles C4'-P-C4' energy: -10.536 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -1.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -73.275559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.275559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.275559 (E_RNA) where: Base-Base interactions energy: -27.318 where: short stacking energy: -18.141 Base-Backbone interact. energy: -0.468 local terms energy: -45.489536 where: bonds (distance) C4'-P energy: -11.027 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -12.542 flat angles P-C4'-P energy: -6.648 tors. eta vs tors. theta energy: -1.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -215.575679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.575679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.575679 (E_RNA) where: Base-Base interactions energy: -139.735 where: short stacking energy: -63.110 Base-Backbone interact. energy: -0.191 local terms energy: -75.649510 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -17.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -194.300907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.300907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.300907 (E_RNA) where: Base-Base interactions energy: -128.106 where: short stacking energy: -54.962 Base-Backbone interact. energy: 0.018 local terms energy: -66.213392 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -11.214 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -10.030 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: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -200.004806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.004806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.004806 (E_RNA) where: Base-Base interactions energy: -125.495 where: short stacking energy: -61.400 Base-Backbone interact. energy: -0.886 local terms energy: -73.623912 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -12.004 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -20.922 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: 446 Temperature: 1.050000 Total energy: -183.766375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.766375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.766375 (E_RNA) where: Base-Base interactions energy: -115.305 where: short stacking energy: -65.587 Base-Backbone interact. energy: -0.024 local terms energy: -68.437064 where: bonds (distance) C4'-P energy: -9.113 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -19.885 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: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -142.337035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.337035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.337035 (E_RNA) where: Base-Base interactions energy: -82.552 where: short stacking energy: -38.827 Base-Backbone interact. energy: -0.203 local terms energy: -59.582903 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -14.033 flat angles C4'-P-C4' energy: -12.601 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -6.252 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: 446 Temperature: 1.150000 Total energy: -108.536954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.536954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.536954 (E_RNA) where: Base-Base interactions energy: -61.020 where: short stacking energy: -36.101 Base-Backbone interact. energy: -0.006 local terms energy: -47.511597 where: bonds (distance) C4'-P energy: -7.669 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: -3.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -157.932624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.932624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.932624 (E_RNA) where: Base-Base interactions energy: -96.808 where: short stacking energy: -45.655 Base-Backbone interact. energy: -0.385 local terms energy: -60.739128 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -12.584 flat angles P-C4'-P energy: -4.112 tors. eta vs tors. theta energy: -14.208 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: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -95.274665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.274665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.274665 (E_RNA) where: Base-Base interactions energy: -42.287 where: short stacking energy: -26.992 Base-Backbone interact. energy: -0.011 local terms energy: -52.976124 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -14.129 flat angles C4'-P-C4' energy: -11.374 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -0.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -82.833086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.833086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.833086 (E_RNA) where: Base-Base interactions energy: -26.696 where: short stacking energy: -26.696 Base-Backbone interact. energy: -0.103 local terms energy: -56.033527 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -0.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -77.598014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.598014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.598014 (E_RNA) where: Base-Base interactions energy: -29.000 where: short stacking energy: -25.830 Base-Backbone interact. energy: -0.061 local terms energy: -48.537306 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -11.762 flat angles C4'-P-C4' energy: -10.304 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -2.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -210.171872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.171872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.171872 (E_RNA) where: Base-Base interactions energy: -132.743 where: short stacking energy: -73.494 Base-Backbone interact. energy: -0.017 local terms energy: -77.411827 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -21.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -213.363193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.363193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.363193 (E_RNA) where: Base-Base interactions energy: -139.355 where: short stacking energy: -77.307 Base-Backbone interact. energy: -0.003 local terms energy: -74.005202 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -19.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -189.971799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.971799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.971799 (E_RNA) where: Base-Base interactions energy: -127.961 where: short stacking energy: -53.735 Base-Backbone interact. energy: -0.407 local terms energy: -61.602936 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -13.596 flat angles C4'-P-C4' energy: -10.558 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -11.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -179.596249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.596249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.596249 (E_RNA) where: Base-Base interactions energy: -119.637 where: short stacking energy: -55.528 Base-Backbone interact. energy: -0.056 local terms energy: -59.902865 where: bonds (distance) C4'-P energy: -8.941 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -10.369 flat angles P-C4'-P energy: -6.300 tors. eta vs tors. theta energy: -17.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -155.341756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.341756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.341756 (E_RNA) where: Base-Base interactions energy: -100.697 where: short stacking energy: -53.673 Base-Backbone interact. energy: -0.630 local terms energy: -54.014652 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -9.031 flat angles P-C4'-P energy: -5.809 tors. eta vs tors. theta energy: -8.118 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: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -114.281047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.281047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.281047 (E_RNA) where: Base-Base interactions energy: -56.718 where: short stacking energy: -43.019 Base-Backbone interact. energy: 0.641 local terms energy: -58.204182 where: bonds (distance) C4'-P energy: -12.030 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -8.520 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: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -130.443930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.443930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.443930 (E_RNA) where: Base-Base interactions energy: -78.192 where: short stacking energy: -30.931 Base-Backbone interact. energy: -0.104 local terms energy: -52.148177 where: bonds (distance) C4'-P energy: -8.222 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -7.166 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: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -92.433857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.433857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.433857 (E_RNA) where: Base-Base interactions energy: -39.579 where: short stacking energy: -35.285 Base-Backbone interact. energy: -0.548 local terms energy: -52.307203 where: bonds (distance) C4'-P energy: -9.814 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -10.211 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -8.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -89.575234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.575234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.575234 (E_RNA) where: Base-Base interactions energy: -37.799 where: short stacking energy: -35.253 Base-Backbone interact. energy: -0.097 local terms energy: -51.679708 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -13.103 flat angles C4'-P-C4' energy: -13.180 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -2.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -74.053124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.053124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.053124 (E_RNA) where: Base-Base interactions energy: -31.753 where: short stacking energy: -21.973 Base-Backbone interact. energy: -1.030 local terms energy: -41.270133 where: bonds (distance) C4'-P energy: -10.576 bonds (distance) P-C4' energy: -11.151 flat angles C4'-P-C4' energy: -11.941 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: 2.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -212.882955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.882955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.882955 (E_RNA) where: Base-Base interactions energy: -132.279 where: short stacking energy: -75.352 Base-Backbone interact. energy: -1.291 local terms energy: -79.313803 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -19.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -196.566445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.566445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.566445 (E_RNA) where: Base-Base interactions energy: -123.699 where: short stacking energy: -56.798 Base-Backbone interact. energy: 0.161 local terms energy: -73.028482 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -15.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -190.991149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.991149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.991149 (E_RNA) where: Base-Base interactions energy: -118.012 where: short stacking energy: -57.773 Base-Backbone interact. energy: 0.839 local terms energy: -73.817651 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -17.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -173.569516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.569516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.569516 (E_RNA) where: Base-Base interactions energy: -107.717 where: short stacking energy: -51.166 Base-Backbone interact. energy: -0.254 local terms energy: -65.599300 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -13.785 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -13.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -153.782160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.782160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.782160 (E_RNA) where: Base-Base interactions energy: -83.779 where: short stacking energy: -48.986 Base-Backbone interact. energy: -0.057 local terms energy: -69.946455 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -10.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -109.239722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.239722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.239722 (E_RNA) where: Base-Base interactions energy: -49.672 where: short stacking energy: -30.644 Base-Backbone interact. energy: 0.655 local terms energy: -60.222352 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -3.247 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: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -149.326504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.326504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.326504 (E_RNA) where: Base-Base interactions energy: -94.371 where: short stacking energy: -44.396 Base-Backbone interact. energy: -0.092 local terms energy: -54.863542 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -9.853 flat angles C4'-P-C4' energy: -11.312 flat angles P-C4'-P energy: -11.653 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: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -91.771109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.771109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.771109 (E_RNA) where: Base-Base interactions energy: -46.747 where: short stacking energy: -45.884 Base-Backbone interact. energy: -0.170 local terms energy: -44.853614 where: bonds (distance) C4'-P energy: -11.386 bonds (distance) P-C4' energy: -12.119 flat angles C4'-P-C4' energy: -10.096 flat angles P-C4'-P energy: -5.823 tors. eta vs tors. theta energy: -5.429 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: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -83.308584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.308584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.308584 (E_RNA) where: Base-Base interactions energy: -40.869 where: short stacking energy: -19.615 Base-Backbone interact. energy: -0.294 local terms energy: -42.145650 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -6.105 flat angles P-C4'-P energy: -2.982 tors. eta vs tors. theta energy: -1.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -67.604279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.604279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.604279 (E_RNA) where: Base-Base interactions energy: -22.460 where: short stacking energy: -21.349 Base-Backbone interact. energy: -0.179 local terms energy: -44.965305 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -8.710 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: 1.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -211.377820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.377820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.377820 (E_RNA) where: Base-Base interactions energy: -135.426 where: short stacking energy: -73.326 Base-Backbone interact. energy: -0.004 local terms energy: -75.947611 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -21.065 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: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -193.163488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.163488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.163488 (E_RNA) where: Base-Base interactions energy: -118.025 where: short stacking energy: -63.584 Base-Backbone interact. energy: -0.284 local terms energy: -74.854598 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -12.909 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -19.648 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: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -165.543937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.543937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.543937 (E_RNA) where: Base-Base interactions energy: -102.217 where: short stacking energy: -47.027 Base-Backbone interact. energy: -0.079 local terms energy: -63.247989 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: -10.458 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: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -165.671445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.671445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.671445 (E_RNA) where: Base-Base interactions energy: -101.480 where: short stacking energy: -52.381 Base-Backbone interact. energy: -0.588 local terms energy: -63.603505 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -9.264 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -12.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -150.751701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.751701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.751701 (E_RNA) where: Base-Base interactions energy: -83.306 where: short stacking energy: -45.721 Base-Backbone interact. energy: -0.178 local terms energy: -67.267195 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -13.948 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: -12.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -135.404004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.404004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.404004 (E_RNA) where: Base-Base interactions energy: -81.193 where: short stacking energy: -43.305 Base-Backbone interact. energy: -0.069 local terms energy: -54.141456 where: bonds (distance) C4'-P energy: -10.694 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -8.882 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -9.048 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: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -91.761909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.761909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.761909 (E_RNA) where: Base-Base interactions energy: -38.232 where: short stacking energy: -38.232 Base-Backbone interact. energy: -0.082 local terms energy: -53.448228 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -10.821 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -1.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -93.402056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.402056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.402056 (E_RNA) where: Base-Base interactions energy: -39.001 where: short stacking energy: -19.755 Base-Backbone interact. energy: -0.876 local terms energy: -53.525131 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -13.347 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -4.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -81.676500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.676500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.676500 (E_RNA) where: Base-Base interactions energy: -35.161 where: short stacking energy: -31.832 Base-Backbone interact. energy: -0.231 local terms energy: -46.284059 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -6.703 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: -3.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -80.987964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.987964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.987964 (E_RNA) where: Base-Base interactions energy: -31.004 where: short stacking energy: -29.680 Base-Backbone interact. energy: -0.180 local terms energy: -49.803323 where: bonds (distance) C4'-P energy: -9.579 bonds (distance) P-C4' energy: -11.265 flat angles C4'-P-C4' energy: -12.135 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -6.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -214.896430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.896430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.896430 (E_RNA) where: Base-Base interactions energy: -138.170 where: short stacking energy: -68.619 Base-Backbone interact. energy: -0.266 local terms energy: -76.460065 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -20.393 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: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -193.812738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.812738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.812738 (E_RNA) where: Base-Base interactions energy: -124.747 where: short stacking energy: -64.477 Base-Backbone interact. energy: -0.023 local terms energy: -69.042716 where: bonds (distance) C4'-P energy: -11.012 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -16.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -194.765829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.765829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.765829 (E_RNA) where: Base-Base interactions energy: -120.134 where: short stacking energy: -59.752 Base-Backbone interact. energy: -0.470 local terms energy: -74.162677 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -14.263 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -7.181 tors. eta vs tors. theta energy: -22.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -178.322480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.322480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.322480 (E_RNA) where: Base-Base interactions energy: -121.702 where: short stacking energy: -42.964 Base-Backbone interact. energy: 0.989 local terms energy: -57.610116 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -9.521 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -12.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -135.836033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.836033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.836033 (E_RNA) where: Base-Base interactions energy: -79.555 where: short stacking energy: -41.674 Base-Backbone interact. energy: -0.005 local terms energy: -56.276030 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -11.559 flat angles P-C4'-P energy: -6.105 tors. eta vs tors. theta energy: -7.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -131.729957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.729957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.729957 (E_RNA) where: Base-Base interactions energy: -84.682 where: short stacking energy: -43.175 Base-Backbone interact. energy: -0.345 local terms energy: -46.702882 where: bonds (distance) C4'-P energy: -7.504 bonds (distance) P-C4' energy: -11.374 flat angles C4'-P-C4' energy: -11.935 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -7.700 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: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -92.418246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.418246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.418246 (E_RNA) where: Base-Base interactions energy: -34.773 where: short stacking energy: -34.773 Base-Backbone interact. energy: -0.100 local terms energy: -57.545529 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -4.685 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: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -91.672800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.672800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.672800 (E_RNA) where: Base-Base interactions energy: -35.151 where: short stacking energy: -35.151 Base-Backbone interact. energy: 0.859 local terms energy: -57.380304 where: bonds (distance) C4'-P energy: -10.791 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -7.310 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: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -82.889556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.889556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.889556 (E_RNA) where: Base-Base interactions energy: -37.129 where: short stacking energy: -22.564 Base-Backbone interact. energy: -2.068 local terms energy: -43.693457 where: bonds (distance) C4'-P energy: -11.607 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -10.035 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: 2.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -85.192692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.192692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.192692 (E_RNA) where: Base-Base interactions energy: -29.862 where: short stacking energy: -27.608 Base-Backbone interact. energy: 0.030 local terms energy: -55.360539 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -2.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -213.112697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.112697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.112697 (E_RNA) where: Base-Base interactions energy: -138.486 where: short stacking energy: -71.224 Base-Backbone interact. energy: -0.885 local terms energy: -73.741954 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -20.545 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: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -206.552410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.552410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.552410 (E_RNA) where: Base-Base interactions energy: -124.662 where: short stacking energy: -72.329 Base-Backbone interact. energy: -0.385 local terms energy: -81.505309 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -12.305 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -22.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -184.752018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.752018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.752018 (E_RNA) where: Base-Base interactions energy: -109.755 where: short stacking energy: -62.703 Base-Backbone interact. energy: -0.006 local terms energy: -74.990659 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -15.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -167.964967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.964967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.964967 (E_RNA) where: Base-Base interactions energy: -101.555 where: short stacking energy: -61.296 Base-Backbone interact. energy: -0.145 local terms energy: -66.264717 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -10.200 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -16.736 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: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -183.987446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.987446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.987446 (E_RNA) where: Base-Base interactions energy: -121.296 where: short stacking energy: -56.232 Base-Backbone interact. energy: 0.909 local terms energy: -63.600461 where: bonds (distance) C4'-P energy: -11.589 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -4.421 tors. eta vs tors. theta energy: -13.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -154.915518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.915518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.915518 (E_RNA) where: Base-Base interactions energy: -96.027 where: short stacking energy: -35.229 Base-Backbone interact. energy: -0.620 local terms energy: -58.268905 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -12.320 flat angles P-C4'-P energy: -7.946 tors. eta vs tors. theta energy: -8.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -94.569544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.569544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.569544 (E_RNA) where: Base-Base interactions energy: -34.985 where: short stacking energy: -34.985 Base-Backbone interact. energy: -0.206 local terms energy: -59.379105 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -13.279 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -5.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -90.482368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.482368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.482368 (E_RNA) where: Base-Base interactions energy: -38.006 where: short stacking energy: -38.568 Base-Backbone interact. energy: -0.776 local terms energy: -51.700158 where: bonds (distance) C4'-P energy: -8.446 bonds (distance) P-C4' energy: -10.024 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -6.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -90.223144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.223144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.223144 (E_RNA) where: Base-Base interactions energy: -43.625 where: short stacking energy: -32.992 Base-Backbone interact. energy: -0.157 local terms energy: -46.440877 where: bonds (distance) C4'-P energy: -7.053 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -3.348 tors. eta vs tors. theta energy: -5.945 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: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -84.017543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.017543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.017543 (E_RNA) where: Base-Base interactions energy: -31.002 where: short stacking energy: -21.396 Base-Backbone interact. energy: -0.246 local terms energy: -52.769486 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -6.227 tors. eta vs tors. theta energy: -2.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -215.500383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.500383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.500383 (E_RNA) where: Base-Base interactions energy: -141.047 where: short stacking energy: -67.087 Base-Backbone interact. energy: -0.509 local terms energy: -73.944061 where: bonds (distance) C4'-P energy: -10.798 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -19.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -192.911494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.911494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.911494 (E_RNA) where: Base-Base interactions energy: -126.069 where: short stacking energy: -61.792 Base-Backbone interact. energy: -0.053 local terms energy: -66.789164 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -13.885 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -14.249 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: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -177.001517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.001517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.001517 (E_RNA) where: Base-Base interactions energy: -115.081 where: short stacking energy: -57.429 Base-Backbone interact. energy: -0.066 local terms energy: -61.854579 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -10.995 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -13.804 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: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -186.143845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.143845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.143845 (E_RNA) where: Base-Base interactions energy: -111.545 where: short stacking energy: -63.373 Base-Backbone interact. energy: -0.034 local terms energy: -74.565085 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -17.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -194.351942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.351942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.351942 (E_RNA) where: Base-Base interactions energy: -128.901 where: short stacking energy: -59.440 Base-Backbone interact. energy: 3.233 local terms energy: -68.683982 where: bonds (distance) C4'-P energy: -9.055 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -17.332 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: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -158.257082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.257082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.257082 (E_RNA) where: Base-Base interactions energy: -96.410 where: short stacking energy: -56.484 Base-Backbone interact. energy: -0.002 local terms energy: -61.844977 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -12.185 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -11.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -99.690769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.690769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.690769 (E_RNA) where: Base-Base interactions energy: -40.388 where: short stacking energy: -37.046 Base-Backbone interact. energy: 0.128 local terms energy: -59.430786 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -12.689 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -6.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -82.358313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.358313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.358313 (E_RNA) where: Base-Base interactions energy: -32.476 where: short stacking energy: -32.476 Base-Backbone interact. energy: -0.208 local terms energy: -49.674075 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -10.332 flat angles P-C4'-P energy: -5.345 tors. eta vs tors. theta energy: -5.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -89.238613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.238613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.238613 (E_RNA) where: Base-Base interactions energy: -39.841 where: short stacking energy: -21.457 Base-Backbone interact. energy: 0.174 local terms energy: -49.571990 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -11.126 flat angles C4'-P-C4' energy: -12.467 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -2.460 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: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -82.377570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.377570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.377570 (E_RNA) where: Base-Base interactions energy: -38.695 where: short stacking energy: -28.630 Base-Backbone interact. energy: -0.205 local terms energy: -43.476757 where: bonds (distance) C4'-P energy: -7.603 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -8.759 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -1.889 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: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -213.023640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.023640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.023640 (E_RNA) where: Base-Base interactions energy: -137.099 where: short stacking energy: -72.720 Base-Backbone interact. energy: -0.002 local terms energy: -75.923435 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -20.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -185.620001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.620001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.620001 (E_RNA) where: Base-Base interactions energy: -116.584 where: short stacking energy: -66.236 Base-Backbone interact. energy: -1.699 local terms energy: -67.337337 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -12.706 flat angles P-C4'-P energy: -7.318 tors. eta vs tors. theta energy: -15.548 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: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -197.259905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.259905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.259905 (E_RNA) where: Base-Base interactions energy: -127.521 where: short stacking energy: -60.998 Base-Backbone interact. energy: -0.147 local terms energy: -69.592084 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -11.609 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -15.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -198.174012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.174012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.174012 (E_RNA) where: Base-Base interactions energy: -131.667 where: short stacking energy: -62.841 Base-Backbone interact. energy: -0.096 local terms energy: -66.410662 where: bonds (distance) C4'-P energy: -10.145 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -6.488 tors. eta vs tors. theta energy: -18.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -163.943174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.943174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.943174 (E_RNA) where: Base-Base interactions energy: -96.119 where: short stacking energy: -47.691 Base-Backbone interact. energy: -0.138 local terms energy: -67.686020 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -9.072 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: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -172.203346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.203346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.203346 (E_RNA) where: Base-Base interactions energy: -101.802 where: short stacking energy: -58.470 Base-Backbone interact. energy: -0.100 local terms energy: -70.301135 where: bonds (distance) C4'-P energy: -11.374 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -15.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -126.010597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.010597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.010597 (E_RNA) where: Base-Base interactions energy: -75.180 where: short stacking energy: -41.991 Base-Backbone interact. energy: -0.164 local terms energy: -50.666987 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -14.266 flat angles C4'-P-C4' energy: -10.803 flat angles P-C4'-P energy: -5.146 tors. eta vs tors. theta energy: -6.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -84.719828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.719828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.719828 (E_RNA) where: Base-Base interactions energy: -31.247 where: short stacking energy: -29.547 Base-Backbone interact. energy: -0.093 local terms energy: -53.379474 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -12.295 flat angles C4'-P-C4' energy: -11.807 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -3.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -88.412406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.412406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.412406 (E_RNA) where: Base-Base interactions energy: -37.241 where: short stacking energy: -32.802 Base-Backbone interact. energy: 0.864 local terms energy: -52.035102 where: bonds (distance) C4'-P energy: -9.884 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -12.714 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -6.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -89.474087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.474087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.474087 (E_RNA) where: Base-Base interactions energy: -42.957 where: short stacking energy: -36.753 Base-Backbone interact. energy: 2.735 local terms energy: -49.251698 where: bonds (distance) C4'-P energy: -4.958 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -12.207 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -3.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -215.097265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.097265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.097265 (E_RNA) where: Base-Base interactions energy: -136.606 where: short stacking energy: -72.632 Base-Backbone interact. energy: -0.017 local terms energy: -78.474395 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -19.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -192.759792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.759792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.759792 (E_RNA) where: Base-Base interactions energy: -118.753 where: short stacking energy: -65.461 Base-Backbone interact. energy: -0.306 local terms energy: -73.700477 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -18.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -211.104665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.104665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.104665 (E_RNA) where: Base-Base interactions energy: -136.197 where: short stacking energy: -71.767 Base-Backbone interact. energy: -0.047 local terms energy: -74.861239 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -18.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -176.141089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.141089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.141089 (E_RNA) where: Base-Base interactions energy: -116.841 where: short stacking energy: -56.989 Base-Backbone interact. energy: 2.076 local terms energy: -61.375890 where: bonds (distance) C4'-P energy: -10.811 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -12.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -165.181540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.181540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.181540 (E_RNA) where: Base-Base interactions energy: -104.174 where: short stacking energy: -57.154 Base-Backbone interact. energy: -0.008 local terms energy: -60.999414 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -9.373 flat angles C4'-P-C4' energy: -12.641 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -15.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -140.939567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.939567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.939567 (E_RNA) where: Base-Base interactions energy: -86.207 where: short stacking energy: -40.263 Base-Backbone interact. energy: -0.019 local terms energy: -54.713852 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -12.960 flat angles C4'-P-C4' energy: -10.500 flat angles P-C4'-P energy: -6.211 tors. eta vs tors. theta energy: -9.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -111.599648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.599648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.599648 (E_RNA) where: Base-Base interactions energy: -61.844 where: short stacking energy: -29.786 Base-Backbone interact. energy: -0.160 local terms energy: -49.595690 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -12.875 flat angles P-C4'-P energy: -5.084 tors. eta vs tors. theta energy: -3.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -96.156956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.156956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.156956 (E_RNA) where: Base-Base interactions energy: -44.843 where: short stacking energy: -23.901 Base-Backbone interact. energy: 0.364 local terms energy: -51.677827 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -12.904 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -0.856 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: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -89.430585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.430585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.430585 (E_RNA) where: Base-Base interactions energy: -34.695 where: short stacking energy: -18.173 Base-Backbone interact. energy: -0.242 local terms energy: -54.493459 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -7.706 tors. eta vs tors. theta energy: -3.897 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: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -78.493557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.493557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.493557 (E_RNA) where: Base-Base interactions energy: -30.155 where: short stacking energy: -29.519 Base-Backbone interact. energy: 0.182 local terms energy: -48.520720 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -13.083 flat angles C4'-P-C4' energy: -11.717 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: -2.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -219.089641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.089641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.089641 (E_RNA) where: Base-Base interactions energy: -137.700 where: short stacking energy: -68.026 Base-Backbone interact. energy: -0.028 local terms energy: -81.362382 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -21.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -207.019110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.019110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.019110 (E_RNA) where: Base-Base interactions energy: -130.722 where: short stacking energy: -62.902 Base-Backbone interact. energy: 0.115 local terms energy: -76.411709 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -21.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -185.592518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.592518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.592518 (E_RNA) where: Base-Base interactions energy: -109.239 where: short stacking energy: -63.663 Base-Backbone interact. energy: -2.202 local terms energy: -74.151077 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -18.265 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: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -180.693188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.693188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.693188 (E_RNA) where: Base-Base interactions energy: -116.197 where: short stacking energy: -58.698 Base-Backbone interact. energy: -0.122 local terms energy: -64.373872 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -10.046 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -14.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -180.125044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.125044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.125044 (E_RNA) where: Base-Base interactions energy: -111.956 where: short stacking energy: -55.946 Base-Backbone interact. energy: -0.039 local terms energy: -68.130042 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -13.205 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -14.055 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: 455 Temperature: 1.150000 Total energy: -145.801448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.801448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.801448 (E_RNA) where: Base-Base interactions energy: -83.202 where: short stacking energy: -45.382 Base-Backbone interact. energy: -0.135 local terms energy: -62.464021 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -10.120 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -10.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -96.935010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.935010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.935010 (E_RNA) where: Base-Base interactions energy: -37.584 where: short stacking energy: -35.755 Base-Backbone interact. energy: -0.010 local terms energy: -59.341479 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -12.890 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -6.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -92.204192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.204192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.204192 (E_RNA) where: Base-Base interactions energy: -40.804 where: short stacking energy: -40.804 Base-Backbone interact. energy: -0.122 local terms energy: -51.277680 where: bonds (distance) C4'-P energy: -12.754 bonds (distance) P-C4' energy: -6.982 flat angles C4'-P-C4' energy: -10.622 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -8.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -82.681701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.681701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.681701 (E_RNA) where: Base-Base interactions energy: -31.719 where: short stacking energy: -25.099 Base-Backbone interact. energy: -0.670 local terms energy: -50.292901 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -7.209 tors. eta vs tors. theta energy: -3.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -81.591503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.591503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.591503 (E_RNA) where: Base-Base interactions energy: -28.742 where: short stacking energy: -28.041 Base-Backbone interact. energy: -0.339 local terms energy: -52.510372 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -12.667 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -2.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -201.761765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.761765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.761765 (E_RNA) where: Base-Base interactions energy: -124.829 where: short stacking energy: -59.526 Base-Backbone interact. energy: -0.686 local terms energy: -76.246917 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -17.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -197.552831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.552831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.552831 (E_RNA) where: Base-Base interactions energy: -126.818 where: short stacking energy: -73.212 Base-Backbone interact. energy: -0.462 local terms energy: -70.273280 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -17.869 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: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -171.379281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.379281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.379281 (E_RNA) where: Base-Base interactions energy: -108.320 where: short stacking energy: -56.707 Base-Backbone interact. energy: -0.302 local terms energy: -62.757550 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -13.232 flat angles C4'-P-C4' energy: -13.013 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -10.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -152.656366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.656366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.656366 (E_RNA) where: Base-Base interactions energy: -88.791 where: short stacking energy: -54.264 Base-Backbone interact. energy: -0.840 local terms energy: -63.026203 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -13.099 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -9.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -152.734695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.734695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.734695 (E_RNA) where: Base-Base interactions energy: -84.918 where: short stacking energy: -38.028 Base-Backbone interact. energy: -0.111 local terms energy: -67.705934 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -10.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -202.743485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.743485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.743485 (E_RNA) where: Base-Base interactions energy: -126.301 where: short stacking energy: -52.873 Base-Backbone interact. energy: -0.925 local terms energy: -75.517734 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -17.551 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: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -100.695287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.695287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.695287 (E_RNA) where: Base-Base interactions energy: -45.124 where: short stacking energy: -43.481 Base-Backbone interact. energy: -0.024 local terms energy: -55.547203 where: bonds (distance) C4'-P energy: -11.636 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -10.716 flat angles P-C4'-P energy: -5.344 tors. eta vs tors. theta energy: -11.593 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: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -84.063500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.063500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.063500 (E_RNA) where: Base-Base interactions energy: -31.143 where: short stacking energy: -21.200 Base-Backbone interact. energy: -0.061 local terms energy: -52.858890 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -12.865 flat angles P-C4'-P energy: -6.983 tors. eta vs tors. theta energy: -4.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -76.439377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.439377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.439377 (E_RNA) where: Base-Base interactions energy: -34.229 where: short stacking energy: -33.322 Base-Backbone interact. energy: -0.190 local terms energy: -42.020690 where: bonds (distance) C4'-P energy: -9.730 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -8.254 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: 0.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -80.961925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.961925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.961925 (E_RNA) where: Base-Base interactions energy: -32.227 where: short stacking energy: -29.654 Base-Backbone interact. energy: -0.063 local terms energy: -48.671868 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -12.157 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -5.817 tors. eta vs tors. theta energy: 0.203 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: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -214.244543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.244543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.244543 (E_RNA) where: Base-Base interactions energy: -136.085 where: short stacking energy: -73.338 Base-Backbone interact. energy: -0.516 local terms energy: -77.643275 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -20.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -198.972895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.972895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.972895 (E_RNA) where: Base-Base interactions energy: -127.813 where: short stacking energy: -75.003 Base-Backbone interact. energy: -0.149 local terms energy: -71.011065 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -17.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -165.234159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.234159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.234159 (E_RNA) where: Base-Base interactions energy: -95.597 where: short stacking energy: -57.329 Base-Backbone interact. energy: -1.487 local terms energy: -68.150422 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -10.156 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: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -157.983573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.983573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.983573 (E_RNA) where: Base-Base interactions energy: -97.017 where: short stacking energy: -50.018 Base-Backbone interact. energy: -0.305 local terms energy: -60.661680 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: -10.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -154.791469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.791469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.791469 (E_RNA) where: Base-Base interactions energy: -86.603 where: short stacking energy: -50.557 Base-Backbone interact. energy: -0.067 local terms energy: -68.121140 where: bonds (distance) C4'-P energy: -11.591 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -15.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -177.678813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.678813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.678813 (E_RNA) where: Base-Base interactions energy: -111.521 where: short stacking energy: -63.604 Base-Backbone interact. energy: -0.011 local terms energy: -66.147012 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -9.936 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -19.589 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: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -105.870616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.870616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.870616 (E_RNA) where: Base-Base interactions energy: -41.697 where: short stacking energy: -41.697 Base-Backbone interact. energy: -0.004 local terms energy: -64.168839 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -11.103 flat angles P-C4'-P energy: -6.130 tors. eta vs tors. theta energy: -13.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -93.916914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.916914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.916914 (E_RNA) where: Base-Base interactions energy: -37.812 where: short stacking energy: -33.951 Base-Backbone interact. energy: -0.071 local terms energy: -56.033941 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -5.388 tors. eta vs tors. theta energy: -4.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -85.034889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.034889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.034889 (E_RNA) where: Base-Base interactions energy: -32.065 where: short stacking energy: -27.263 Base-Backbone interact. energy: -0.029 local terms energy: -52.940914 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -11.310 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -3.342 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: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -78.468981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.468981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.468981 (E_RNA) where: Base-Base interactions energy: -29.383 where: short stacking energy: -29.383 Base-Backbone interact. energy: -0.124 local terms energy: -48.961947 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -11.350 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -1.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -213.218461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.218461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.218461 (E_RNA) where: Base-Base interactions energy: -134.603 where: short stacking energy: -74.682 Base-Backbone interact. energy: -0.003 local terms energy: -78.612762 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -18.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -205.276946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.276946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.276946 (E_RNA) where: Base-Base interactions energy: -126.768 where: short stacking energy: -62.645 Base-Backbone interact. energy: -0.002 local terms energy: -78.506264 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -19.633 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: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -173.142297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.142297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.142297 (E_RNA) where: Base-Base interactions energy: -100.452 where: short stacking energy: -59.931 Base-Backbone interact. energy: -0.004 local terms energy: -72.686825 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -12.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -152.317963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.317963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.317963 (E_RNA) where: Base-Base interactions energy: -89.816 where: short stacking energy: -45.912 Base-Backbone interact. energy: -0.184 local terms energy: -62.318600 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -12.002 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -11.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -190.395546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.395546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.395546 (E_RNA) where: Base-Base interactions energy: -124.275 where: short stacking energy: -57.462 Base-Backbone interact. energy: -0.086 local terms energy: -66.034641 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -11.830 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -14.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -154.761814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.761814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.761814 (E_RNA) where: Base-Base interactions energy: -100.751 where: short stacking energy: -61.359 Base-Backbone interact. energy: -0.026 local terms energy: -53.984731 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -11.648 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -3.533 tors. eta vs tors. theta energy: -13.444 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: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -87.001349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.001349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.001349 (E_RNA) where: Base-Base interactions energy: -32.960 where: short stacking energy: -23.962 Base-Backbone interact. energy: -0.274 local terms energy: -53.766906 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -10.878 flat angles C4'-P-C4' energy: -7.890 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -5.090 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: 458 Temperature: 1.250000 Total energy: -90.576603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.576603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.576603 (E_RNA) where: Base-Base interactions energy: -34.805 where: short stacking energy: -34.805 Base-Backbone interact. energy: -0.061 local terms energy: -55.711156 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -7.078 tors. eta vs tors. theta energy: -6.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -78.937869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.937869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.937869 (E_RNA) where: Base-Base interactions energy: -26.105 where: short stacking energy: -23.687 Base-Backbone interact. energy: -0.156 local terms energy: -52.677052 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -12.078 flat angles C4'-P-C4' energy: -6.151 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -7.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -74.553004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.553004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.553004 (E_RNA) where: Base-Base interactions energy: -30.570 where: short stacking energy: -21.271 Base-Backbone interact. energy: -0.759 local terms energy: -43.223797 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -10.781 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: 6.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -209.497869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.497869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.497869 (E_RNA) where: Base-Base interactions energy: -135.441 where: short stacking energy: -68.605 Base-Backbone interact. energy: -0.031 local terms energy: -74.025716 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -18.482 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: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -204.977729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.977729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.977729 (E_RNA) where: Base-Base interactions energy: -130.626 where: short stacking energy: -58.534 Base-Backbone interact. energy: -0.118 local terms energy: -74.233202 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -16.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -157.056761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.056761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.056761 (E_RNA) where: Base-Base interactions energy: -94.726 where: short stacking energy: -61.742 Base-Backbone interact. energy: -0.115 local terms energy: -62.215470 where: bonds (distance) C4'-P energy: -10.418 bonds (distance) P-C4' energy: -12.321 flat angles C4'-P-C4' energy: -12.956 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -16.136 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: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -178.481214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.481214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.481214 (E_RNA) where: Base-Base interactions energy: -111.918 where: short stacking energy: -59.300 Base-Backbone interact. energy: -0.121 local terms energy: -66.441822 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -7.027 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -15.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -184.628822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.628822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.628822 (E_RNA) where: Base-Base interactions energy: -117.387 where: short stacking energy: -63.110 Base-Backbone interact. energy: 1.135 local terms energy: -68.376268 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -11.407 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -14.273 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: 459 Temperature: 1.150000 Total energy: -146.024943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.024943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.024943 (E_RNA) where: Base-Base interactions energy: -85.218 where: short stacking energy: -45.238 Base-Backbone interact. energy: -0.040 local terms energy: -60.766967 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -7.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -86.399163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.399163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.399163 (E_RNA) where: Base-Base interactions energy: -42.254 where: short stacking energy: -42.254 Base-Backbone interact. energy: -0.134 local terms energy: -44.011281 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -11.479 flat angles C4'-P-C4' energy: -12.496 flat angles P-C4'-P energy: -1.232 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: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -81.401642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.401642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.401642 (E_RNA) where: Base-Base interactions energy: -33.791 where: short stacking energy: -29.934 Base-Backbone interact. energy: -0.035 local terms energy: -47.574763 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -12.018 flat angles P-C4'-P energy: -1.817 tors. eta vs tors. theta energy: -3.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -94.988028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.988028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.988028 (E_RNA) where: Base-Base interactions energy: -48.109 where: short stacking energy: -33.474 Base-Backbone interact. energy: -0.337 local terms energy: -46.541053 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -12.362 flat angles C4'-P-C4' energy: -7.626 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -2.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -83.203718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.203718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.203718 (E_RNA) where: Base-Base interactions energy: -34.896 where: short stacking energy: -34.166 Base-Backbone interact. energy: -0.140 local terms energy: -48.167548 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -7.579 flat angles C4'-P-C4' energy: -12.687 flat angles P-C4'-P energy: -7.049 tors. eta vs tors. theta energy: -7.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -209.865833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.865833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.865833 (E_RNA) where: Base-Base interactions energy: -135.013 where: short stacking energy: -66.770 Base-Backbone interact. energy: -0.582 local terms energy: -74.270190 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -18.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -213.424236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.424236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.424236 (E_RNA) where: Base-Base interactions energy: -144.108 where: short stacking energy: -65.165 Base-Backbone interact. energy: -0.172 local terms energy: -69.144984 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -5.839 tors. eta vs tors. theta energy: -20.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -182.911552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.911552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.911552 (E_RNA) where: Base-Base interactions energy: -113.517 where: short stacking energy: -62.980 Base-Backbone interact. energy: -0.023 local terms energy: -69.371137 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -17.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -141.819758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.819758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.819758 (E_RNA) where: Base-Base interactions energy: -88.180 where: short stacking energy: -45.499 Base-Backbone interact. energy: 1.310 local terms energy: -54.950377 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -11.002 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -8.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -180.007107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.007107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.007107 (E_RNA) where: Base-Base interactions energy: -113.887 where: short stacking energy: -69.478 Base-Backbone interact. energy: -0.674 local terms energy: -65.446505 where: bonds (distance) C4'-P energy: -9.465 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -12.654 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -16.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -146.512392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.512392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.512392 (E_RNA) where: Base-Base interactions energy: -84.496 where: short stacking energy: -44.206 Base-Backbone interact. energy: 2.494 local terms energy: -64.511206 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -10.404 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: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -106.069016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.069016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.069016 (E_RNA) where: Base-Base interactions energy: -44.304 where: short stacking energy: -41.183 Base-Backbone interact. energy: 2.313 local terms energy: -64.078484 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -5.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -93.005839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.005839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.005839 (E_RNA) where: Base-Base interactions energy: -38.906 where: short stacking energy: -27.881 Base-Backbone interact. energy: -0.243 local terms energy: -53.857654 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -1.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -87.486012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.486012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.486012 (E_RNA) where: Base-Base interactions energy: -37.616 where: short stacking energy: -37.408 Base-Backbone interact. energy: -0.222 local terms energy: -49.648261 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -11.581 flat angles C4'-P-C4' energy: -12.110 flat angles P-C4'-P energy: -6.259 tors. eta vs tors. theta energy: -5.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -82.426958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.426958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.426958 (E_RNA) where: Base-Base interactions energy: -40.290 where: short stacking energy: -15.915 Base-Backbone interact. energy: -0.355 local terms energy: -41.781705 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -10.519 flat angles C4'-P-C4' energy: -11.254 flat angles P-C4'-P energy: -6.187 tors. eta vs tors. theta energy: 1.557 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: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -203.034220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.034220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.034220 (E_RNA) where: Base-Base interactions energy: -123.360 where: short stacking energy: -68.929 Base-Backbone interact. energy: -0.001 local terms energy: -79.674006 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -19.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -207.294489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.294489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.294489 (E_RNA) where: Base-Base interactions energy: -137.272 where: short stacking energy: -68.434 Base-Backbone interact. energy: -0.399 local terms energy: -69.623018 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -6.480 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -20.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -193.056714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.056714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.056714 (E_RNA) where: Base-Base interactions energy: -116.563 where: short stacking energy: -61.512 Base-Backbone interact. energy: -0.406 local terms energy: -76.087864 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -17.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -196.777874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.777874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.777874 (E_RNA) where: Base-Base interactions energy: -124.666 where: short stacking energy: -54.172 Base-Backbone interact. energy: -0.541 local terms energy: -71.571069 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -12.390 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -12.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -163.513695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.513695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.513695 (E_RNA) where: Base-Base interactions energy: -97.009 where: short stacking energy: -59.209 Base-Backbone interact. energy: -0.135 local terms energy: -66.369395 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -13.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -160.839243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.839243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.839243 (E_RNA) where: Base-Base interactions energy: -95.349 where: short stacking energy: -49.669 Base-Backbone interact. energy: -0.024 local terms energy: -65.466815 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -10.728 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -12.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -86.821993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.821993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.821993 (E_RNA) where: Base-Base interactions energy: -36.037 where: short stacking energy: -33.044 Base-Backbone interact. energy: 0.941 local terms energy: -51.725951 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -4.920 tors. eta vs tors. theta energy: -6.005 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: 461 Temperature: 1.250000 Total energy: -79.965035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.965035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.965035 (E_RNA) where: Base-Base interactions energy: -30.330 where: short stacking energy: -31.530 Base-Backbone interact. energy: -0.146 local terms energy: -49.489048 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -10.470 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -2.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -90.485183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.485183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.485183 (E_RNA) where: Base-Base interactions energy: -33.284 where: short stacking energy: -31.622 Base-Backbone interact. energy: -0.096 local terms energy: -57.105212 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -13.011 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -3.763 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: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -94.075849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.075849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.075849 (E_RNA) where: Base-Base interactions energy: -47.616 where: short stacking energy: -40.793 Base-Backbone interact. energy: -0.044 local terms energy: -46.415469 where: bonds (distance) C4'-P energy: -11.226 bonds (distance) P-C4' energy: -11.895 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -3.457 tors. eta vs tors. theta energy: -5.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -216.308998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.308998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.308998 (E_RNA) where: Base-Base interactions energy: -142.507 where: short stacking energy: -70.607 Base-Backbone interact. energy: -0.131 local terms energy: -73.670455 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -21.140 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: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -203.844570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.844570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.844570 (E_RNA) where: Base-Base interactions energy: -132.735 where: short stacking energy: -65.537 Base-Backbone interact. energy: -0.112 local terms energy: -70.997189 where: bonds (distance) C4'-P energy: -11.473 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -15.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -193.992473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.992473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.992473 (E_RNA) where: Base-Base interactions energy: -125.711 where: short stacking energy: -55.011 Base-Backbone interact. energy: -0.356 local terms energy: -67.925119 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -12.850 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: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -184.288899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.288899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.288899 (E_RNA) where: Base-Base interactions energy: -120.036 where: short stacking energy: -65.440 Base-Backbone interact. energy: -0.087 local terms energy: -64.166048 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -3.428 tors. eta vs tors. theta energy: -16.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -161.214154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.214154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.214154 (E_RNA) where: Base-Base interactions energy: -101.740 where: short stacking energy: -59.659 Base-Backbone interact. energy: -0.057 local terms energy: -59.416793 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -6.466 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -11.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -146.105256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.105256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.105256 (E_RNA) where: Base-Base interactions energy: -93.019 where: short stacking energy: -35.519 Base-Backbone interact. energy: -0.685 local terms energy: -52.402016 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -4.333 tors. eta vs tors. theta energy: -1.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -95.475118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.475118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.475118 (E_RNA) where: Base-Base interactions energy: -45.539 where: short stacking energy: -39.166 Base-Backbone interact. energy: -0.123 local terms energy: -49.812942 where: bonds (distance) C4'-P energy: -8.112 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -5.404 tors. eta vs tors. theta energy: -6.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -106.401259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.401259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.401259 (E_RNA) where: Base-Base interactions energy: -48.616 where: short stacking energy: -38.954 Base-Backbone interact. energy: -0.096 local terms energy: -57.688738 where: bonds (distance) C4'-P energy: -11.487 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -14.128 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -6.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -82.868632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.868632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.868632 (E_RNA) where: Base-Base interactions energy: -27.092 where: short stacking energy: -28.464 Base-Backbone interact. energy: 0.372 local terms energy: -56.148400 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -4.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -77.331458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.331458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.331458 (E_RNA) where: Base-Base interactions energy: -21.942 where: short stacking energy: -22.342 Base-Backbone interact. energy: -0.163 local terms energy: -55.225763 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: 2.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -224.555035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.555035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.555035 (E_RNA) where: Base-Base interactions energy: -140.380 where: short stacking energy: -73.041 Base-Backbone interact. energy: -0.660 local terms energy: -83.514806 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -21.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -207.207474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.207474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.207474 (E_RNA) where: Base-Base interactions energy: -130.052 where: short stacking energy: -61.160 Base-Backbone interact. energy: -0.047 local terms energy: -77.108283 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -18.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -184.482186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.482186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.482186 (E_RNA) where: Base-Base interactions energy: -121.039 where: short stacking energy: -54.018 Base-Backbone interact. energy: -0.590 local terms energy: -62.853035 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -12.645 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -14.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -160.327827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.327827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.327827 (E_RNA) where: Base-Base interactions energy: -97.284 where: short stacking energy: -45.696 Base-Backbone interact. energy: 0.695 local terms energy: -63.738633 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -12.741 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -10.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -156.307593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.307593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.307593 (E_RNA) where: Base-Base interactions energy: -96.798 where: short stacking energy: -49.510 Base-Backbone interact. energy: -0.121 local terms energy: -59.388477 where: bonds (distance) C4'-P energy: -10.995 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -8.927 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: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -145.775140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.775140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.775140 (E_RNA) where: Base-Base interactions energy: -84.738 where: short stacking energy: -50.584 Base-Backbone interact. energy: -0.153 local terms energy: -60.884459 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -7.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -102.823302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.823302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.823302 (E_RNA) where: Base-Base interactions energy: -45.089 where: short stacking energy: -43.311 Base-Backbone interact. energy: -0.057 local terms energy: -57.676830 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -11.336 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -10.175 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: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -96.159003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.159003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.159003 (E_RNA) where: Base-Base interactions energy: -46.944 where: short stacking energy: -26.303 Base-Backbone interact. energy: -0.122 local terms energy: -49.093570 where: bonds (distance) C4'-P energy: -11.102 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -4.594 tors. eta vs tors. theta energy: -3.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -89.426391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.426391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.426391 (E_RNA) where: Base-Base interactions energy: -37.348 where: short stacking energy: -28.316 Base-Backbone interact. energy: 0.853 local terms energy: -52.932032 where: bonds (distance) C4'-P energy: -12.049 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -12.861 flat angles P-C4'-P energy: -4.889 tors. eta vs tors. theta energy: -8.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -83.824284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.824284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.824284 (E_RNA) where: Base-Base interactions energy: -33.714 where: short stacking energy: -19.769 Base-Backbone interact. energy: -0.206 local terms energy: -49.903984 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -9.846 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: 0.868 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: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -221.327936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.327936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.327936 (E_RNA) where: Base-Base interactions energy: -139.850 where: short stacking energy: -73.438 Base-Backbone interact. energy: -0.159 local terms energy: -81.318988 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -22.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -201.247881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.247881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.247881 (E_RNA) where: Base-Base interactions energy: -125.268 where: short stacking energy: -69.905 Base-Backbone interact. energy: -0.111 local terms energy: -75.869065 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -19.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -198.722704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.722704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.722704 (E_RNA) where: Base-Base interactions energy: -121.473 where: short stacking energy: -59.784 Base-Backbone interact. energy: -0.350 local terms energy: -76.899998 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -18.947 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: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -167.873182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.873182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.873182 (E_RNA) where: Base-Base interactions energy: -106.386 where: short stacking energy: -64.664 Base-Backbone interact. energy: -0.004 local terms energy: -61.483073 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -9.613 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -16.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -157.937302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.937302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.937302 (E_RNA) where: Base-Base interactions energy: -87.981 where: short stacking energy: -55.419 Base-Backbone interact. energy: -0.356 local terms energy: -69.600234 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -13.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -162.557544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.557544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.557544 (E_RNA) where: Base-Base interactions energy: -100.541 where: short stacking energy: -57.596 Base-Backbone interact. energy: -0.018 local terms energy: -61.998591 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -12.328 flat angles C4'-P-C4' energy: -11.770 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: -16.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -85.077104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.077104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.077104 (E_RNA) where: Base-Base interactions energy: -34.687 where: short stacking energy: -33.029 Base-Backbone interact. energy: -0.127 local terms energy: -50.262973 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -9.809 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -1.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -112.642270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.642270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.642270 (E_RNA) where: Base-Base interactions energy: -62.711 where: short stacking energy: -26.839 Base-Backbone interact. energy: -0.339 local terms energy: -49.591640 where: bonds (distance) C4'-P energy: -11.194 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -5.224 tors. eta vs tors. theta energy: -3.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -81.443879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.443879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.443879 (E_RNA) where: Base-Base interactions energy: -25.902 where: short stacking energy: -23.960 Base-Backbone interact. energy: -0.461 local terms energy: -55.080561 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -10.681 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -3.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -77.950436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.950436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.950436 (E_RNA) where: Base-Base interactions energy: -28.079 where: short stacking energy: -27.975 Base-Backbone interact. energy: -0.100 local terms energy: -49.770773 where: bonds (distance) C4'-P energy: -9.552 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -11.214 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -4.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -224.508658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.508658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.508658 (E_RNA) where: Base-Base interactions energy: -140.320 where: short stacking energy: -72.292 Base-Backbone interact. energy: -0.372 local terms energy: -83.815990 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -23.386 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: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -199.230869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.230869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.230869 (E_RNA) where: Base-Base interactions energy: -125.755 where: short stacking energy: -68.462 Base-Backbone interact. energy: -0.025 local terms energy: -73.451024 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -12.077 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -20.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -206.618494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.618494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.618494 (E_RNA) where: Base-Base interactions energy: -134.897 where: short stacking energy: -63.773 Base-Backbone interact. energy: -0.038 local terms energy: -71.683218 where: bonds (distance) C4'-P energy: -10.500 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -18.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -162.996786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.996786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.996786 (E_RNA) where: Base-Base interactions energy: -99.592 where: short stacking energy: -57.060 Base-Backbone interact. energy: -0.734 local terms energy: -62.670511 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -11.146 flat angles P-C4'-P energy: -4.987 tors. eta vs tors. theta energy: -18.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -154.460595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.460595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.460595 (E_RNA) where: Base-Base interactions energy: -89.901 where: short stacking energy: -49.443 Base-Backbone interact. energy: -0.156 local terms energy: -64.404018 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -11.640 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -14.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -157.379815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.379815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.379815 (E_RNA) where: Base-Base interactions energy: -96.795 where: short stacking energy: -49.170 Base-Backbone interact. energy: 0.280 local terms energy: -60.864821 where: bonds (distance) C4'-P energy: -5.948 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -8.620 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: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -124.695993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.695993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.695993 (E_RNA) where: Base-Base interactions energy: -68.502 where: short stacking energy: -38.226 Base-Backbone interact. energy: 0.482 local terms energy: -56.676604 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -12.353 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: -5.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -80.286054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.286054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.286054 (E_RNA) where: Base-Base interactions energy: -37.044 where: short stacking energy: -27.661 Base-Backbone interact. energy: -0.319 local terms energy: -42.923022 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -11.398 flat angles P-C4'-P energy: -3.616 tors. eta vs tors. theta energy: 0.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -77.578246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.578246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.578246 (E_RNA) where: Base-Base interactions energy: -30.202 where: short stacking energy: -20.848 Base-Backbone interact. energy: -0.083 local terms energy: -47.292716 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -11.969 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -5.558 tors. eta vs tors. theta energy: -0.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -74.318124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.318124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.318124 (E_RNA) where: Base-Base interactions energy: -25.473 where: short stacking energy: -14.835 Base-Backbone interact. energy: -1.081 local terms energy: -47.763657 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -11.782 flat angles C4'-P-C4' energy: -9.415 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: 0.728 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: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -222.954875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.954875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.954875 (E_RNA) where: Base-Base interactions energy: -143.741 where: short stacking energy: -74.087 Base-Backbone interact. energy: -0.315 local terms energy: -78.899828 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -21.436 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: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -198.101549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.101549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.101549 (E_RNA) where: Base-Base interactions energy: -120.917 where: short stacking energy: -70.214 Base-Backbone interact. energy: -0.001 local terms energy: -77.184255 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -18.407 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: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -210.733045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.733045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.733045 (E_RNA) where: Base-Base interactions energy: -136.098 where: short stacking energy: -66.206 Base-Backbone interact. energy: -0.049 local terms energy: -74.586630 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -20.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -163.380386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.380386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.380386 (E_RNA) where: Base-Base interactions energy: -105.968 where: short stacking energy: -47.833 Base-Backbone interact. energy: -0.175 local terms energy: -57.237006 where: bonds (distance) C4'-P energy: -10.857 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -11.447 flat angles P-C4'-P energy: -7.009 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: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -159.081259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.081259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.081259 (E_RNA) where: Base-Base interactions energy: -95.539 where: short stacking energy: -44.610 Base-Backbone interact. energy: -0.076 local terms energy: -63.466225 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -7.050 tors. eta vs tors. theta energy: -13.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -158.668216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.668216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.668216 (E_RNA) where: Base-Base interactions energy: -103.980 where: short stacking energy: -50.751 Base-Backbone interact. energy: 0.548 local terms energy: -55.235724 where: bonds (distance) C4'-P energy: -5.608 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -9.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -134.401478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.401478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.401478 (E_RNA) where: Base-Base interactions energy: -70.921 where: short stacking energy: -36.293 Base-Backbone interact. energy: -0.272 local terms energy: -63.208179 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -6.742 tors. eta vs tors. theta energy: -7.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -91.223781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.223781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.223781 (E_RNA) where: Base-Base interactions energy: -40.853 where: short stacking energy: -38.449 Base-Backbone interact. energy: 1.399 local terms energy: -51.769892 where: bonds (distance) C4'-P energy: -12.166 bonds (distance) P-C4' energy: -12.370 flat angles C4'-P-C4' energy: -12.514 flat angles P-C4'-P energy: -7.442 tors. eta vs tors. theta energy: -7.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -82.876322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.876322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.876322 (E_RNA) where: Base-Base interactions energy: -28.621 where: short stacking energy: -28.597 Base-Backbone interact. energy: -0.050 local terms energy: -54.205162 where: bonds (distance) C4'-P energy: -8.617 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -13.060 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -6.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -86.036485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.036485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.036485 (E_RNA) where: Base-Base interactions energy: -27.463 where: short stacking energy: -26.303 Base-Backbone interact. energy: -0.004 local terms energy: -58.569405 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -4.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -214.544920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.544920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.544920 (E_RNA) where: Base-Base interactions energy: -137.548 where: short stacking energy: -69.821 Base-Backbone interact. energy: -0.011 local terms energy: -76.986314 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -19.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -211.691269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.691269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.691269 (E_RNA) where: Base-Base interactions energy: -132.334 where: short stacking energy: -66.936 Base-Backbone interact. energy: -0.340 local terms energy: -79.018156 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -20.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -179.608314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.608314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.608314 (E_RNA) where: Base-Base interactions energy: -110.573 where: short stacking energy: -64.586 Base-Backbone interact. energy: -0.073 local terms energy: -68.962099 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -13.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -163.900092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.900092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.900092 (E_RNA) where: Base-Base interactions energy: -104.145 where: short stacking energy: -50.412 Base-Backbone interact. energy: -0.626 local terms energy: -59.129367 where: bonds (distance) C4'-P energy: -9.612 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -13.934 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -10.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -158.610830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.610830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.610830 (E_RNA) where: Base-Base interactions energy: -95.727 where: short stacking energy: -43.046 Base-Backbone interact. energy: -0.138 local terms energy: -62.745702 where: bonds (distance) C4'-P energy: -11.494 bonds (distance) P-C4' energy: -13.904 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -10.246 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: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -157.960785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.960785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.960785 (E_RNA) where: Base-Base interactions energy: -103.920 where: short stacking energy: -48.416 Base-Backbone interact. energy: -0.206 local terms energy: -53.834020 where: bonds (distance) C4'-P energy: -11.486 bonds (distance) P-C4' energy: -10.594 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -10.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -129.799224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.799224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.799224 (E_RNA) where: Base-Base interactions energy: -79.188 where: short stacking energy: -45.131 Base-Backbone interact. energy: -0.295 local terms energy: -50.315869 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -10.993 flat angles P-C4'-P energy: -2.278 tors. eta vs tors. theta energy: -8.303 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: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -146.483093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.483093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.483093 (E_RNA) where: Base-Base interactions energy: -96.404 where: short stacking energy: -45.578 Base-Backbone interact. energy: -1.042 local terms energy: -49.036817 where: bonds (distance) C4'-P energy: -11.046 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -11.360 flat angles P-C4'-P energy: -6.333 tors. eta vs tors. theta energy: -5.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -89.342794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.342794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.342794 (E_RNA) where: Base-Base interactions energy: -29.601 where: short stacking energy: -29.601 Base-Backbone interact. energy: -0.451 local terms energy: -59.291086 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -12.489 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -7.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -78.745253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.745253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.745253 (E_RNA) where: Base-Base interactions energy: -29.349 where: short stacking energy: -26.463 Base-Backbone interact. energy: -0.115 local terms energy: -49.280502 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -12.970 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -0.735 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: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -215.996000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.996000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.996000 (E_RNA) where: Base-Base interactions energy: -134.652 where: short stacking energy: -71.111 Base-Backbone interact. energy: -0.038 local terms energy: -81.305479 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -19.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -215.569945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.569945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.569945 (E_RNA) where: Base-Base interactions energy: -136.825 where: short stacking energy: -65.010 Base-Backbone interact. energy: -0.014 local terms energy: -78.731408 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -18.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -173.643471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.643471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.643471 (E_RNA) where: Base-Base interactions energy: -106.584 where: short stacking energy: -46.665 Base-Backbone interact. energy: -0.235 local terms energy: -66.824460 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -12.150 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -10.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -184.369126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.369126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.369126 (E_RNA) where: Base-Base interactions energy: -114.637 where: short stacking energy: -53.414 Base-Backbone interact. energy: -0.294 local terms energy: -69.438501 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -12.679 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -15.745 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: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -173.434911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.434911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.434911 (E_RNA) where: Base-Base interactions energy: -105.332 where: short stacking energy: -54.693 Base-Backbone interact. energy: -0.323 local terms energy: -67.780188 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -13.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -147.424306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.424306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.424306 (E_RNA) where: Base-Base interactions energy: -80.167 where: short stacking energy: -44.062 Base-Backbone interact. energy: -0.167 local terms energy: -67.090264 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -13.795 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -14.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -138.932095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.932095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.932095 (E_RNA) where: Base-Base interactions energy: -83.996 where: short stacking energy: -43.730 Base-Backbone interact. energy: -0.314 local terms energy: -54.622357 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -9.034 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -6.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -86.960704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.960704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.960704 (E_RNA) where: Base-Base interactions energy: -32.757 where: short stacking energy: -30.989 Base-Backbone interact. energy: -0.458 local terms energy: -53.745654 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -2.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -79.128253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.128253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.128253 (E_RNA) where: Base-Base interactions energy: -26.503 where: short stacking energy: -24.755 Base-Backbone interact. energy: 0.168 local terms energy: -52.793936 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -6.955 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -6.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -74.386771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.386771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.386771 (E_RNA) where: Base-Base interactions energy: -32.941 where: short stacking energy: -29.375 Base-Backbone interact. energy: -0.013 local terms energy: -41.432461 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -9.419 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -1.443 tors. eta vs tors. theta energy: -4.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -219.534181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.534181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.534181 (E_RNA) where: Base-Base interactions energy: -143.133 where: short stacking energy: -64.184 Base-Backbone interact. energy: -0.028 local terms energy: -76.373615 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -13.034 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -21.625 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: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -217.008322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.008322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.008322 (E_RNA) where: Base-Base interactions energy: -146.036 where: short stacking energy: -64.628 Base-Backbone interact. energy: -0.243 local terms energy: -70.729573 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -10.115 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -18.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -174.069320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.069320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.069320 (E_RNA) where: Base-Base interactions energy: -107.775 where: short stacking energy: -50.617 Base-Backbone interact. energy: -0.052 local terms energy: -66.242992 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -11.120 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -9.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -182.463368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.463368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.463368 (E_RNA) where: Base-Base interactions energy: -118.479 where: short stacking energy: -53.863 Base-Backbone interact. energy: -0.470 local terms energy: -63.513974 where: bonds (distance) C4'-P energy: -12.654 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -12.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -168.392644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.392644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.392644 (E_RNA) where: Base-Base interactions energy: -110.131 where: short stacking energy: -57.591 Base-Backbone interact. energy: -0.033 local terms energy: -58.228875 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: 0.031 tors. eta vs tors. theta energy: -16.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -153.958008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.958008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.958008 (E_RNA) where: Base-Base interactions energy: -87.437 where: short stacking energy: -52.483 Base-Backbone interact. energy: -0.328 local terms energy: -66.193323 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -13.845 flat angles P-C4'-P energy: -5.258 tors. eta vs tors. theta energy: -18.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -107.671066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.671066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.671066 (E_RNA) where: Base-Base interactions energy: -49.519 where: short stacking energy: -35.436 Base-Backbone interact. energy: -0.042 local terms energy: -58.110358 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -9.987 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -6.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -97.713089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.713089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.713089 (E_RNA) where: Base-Base interactions energy: -42.100 where: short stacking energy: -39.490 Base-Backbone interact. energy: -0.007 local terms energy: -55.605736 where: bonds (distance) C4'-P energy: -10.476 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -12.930 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -8.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -83.607532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.607532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.607532 (E_RNA) where: Base-Base interactions energy: -31.000 where: short stacking energy: -29.379 Base-Backbone interact. energy: -0.245 local terms energy: -52.363074 where: bonds (distance) C4'-P energy: -11.203 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -10.290 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -3.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -70.283738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.283738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.283738 (E_RNA) where: Base-Base interactions energy: -12.997 where: short stacking energy: -12.429 Base-Backbone interact. energy: -0.085 local terms energy: -57.201771 where: bonds (distance) C4'-P energy: -12.149 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -3.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -224.020022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.020022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.020022 (E_RNA) where: Base-Base interactions energy: -142.062 where: short stacking energy: -67.589 Base-Backbone interact. energy: -0.593 local terms energy: -81.364134 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -19.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -215.324439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.324439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.324439 (E_RNA) where: Base-Base interactions energy: -139.153 where: short stacking energy: -65.492 Base-Backbone interact. energy: -0.034 local terms energy: -76.137616 where: bonds (distance) C4'-P energy: -10.980 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -21.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -206.881575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.881575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.881575 (E_RNA) where: Base-Base interactions energy: -131.853 where: short stacking energy: -76.182 Base-Backbone interact. energy: -0.001 local terms energy: -75.027396 where: bonds (distance) C4'-P energy: -11.636 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -23.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -170.049126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.049126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.049126 (E_RNA) where: Base-Base interactions energy: -112.799 where: short stacking energy: -58.570 Base-Backbone interact. energy: -1.007 local terms energy: -56.242497 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -9.133 flat angles C4'-P-C4' energy: -8.061 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -13.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -165.888668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.888668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.888668 (E_RNA) where: Base-Base interactions energy: -105.583 where: short stacking energy: -50.932 Base-Backbone interact. energy: -0.360 local terms energy: -59.945742 where: bonds (distance) C4'-P energy: -10.705 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -5.219 tors. eta vs tors. theta energy: -13.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -155.683089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.683089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.683089 (E_RNA) where: Base-Base interactions energy: -94.567 where: short stacking energy: -51.688 Base-Backbone interact. energy: -0.013 local terms energy: -61.103039 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -12.104 flat angles P-C4'-P energy: -7.410 tors. eta vs tors. theta energy: -7.589 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: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -131.959231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.959231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.959231 (E_RNA) where: Base-Base interactions energy: -78.623 where: short stacking energy: -42.621 Base-Backbone interact. energy: -0.093 local terms energy: -53.242985 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -10.397 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -7.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -86.428584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.428584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.428584 (E_RNA) where: Base-Base interactions energy: -34.870 where: short stacking energy: -26.294 Base-Backbone interact. energy: -1.310 local terms energy: -50.248302 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -11.823 flat angles C4'-P-C4' energy: -11.237 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -1.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -76.719433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.719433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.719433 (E_RNA) where: Base-Base interactions energy: -25.995 where: short stacking energy: -22.415 Base-Backbone interact. energy: -0.077 local terms energy: -50.647382 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -0.450 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: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -80.149019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.149019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.149019 (E_RNA) where: Base-Base interactions energy: -36.404 where: short stacking energy: -22.023 Base-Backbone interact. energy: -0.323 local terms energy: -43.422298 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -7.978 flat angles P-C4'-P energy: -6.617 tors. eta vs tors. theta energy: 1.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -208.386615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.386615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.386615 (E_RNA) where: Base-Base interactions energy: -126.154 where: short stacking energy: -63.903 Base-Backbone interact. energy: -1.029 local terms energy: -81.203522 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -21.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -209.282833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.282833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.282833 (E_RNA) where: Base-Base interactions energy: -131.074 where: short stacking energy: -75.596 Base-Backbone interact. energy: 1.035 local terms energy: -79.243212 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -21.436 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: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -197.912239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.912239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.912239 (E_RNA) where: Base-Base interactions energy: -122.014 where: short stacking energy: -61.695 Base-Backbone interact. energy: -0.005 local terms energy: -75.893702 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -17.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -174.070039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.070039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.070039 (E_RNA) where: Base-Base interactions energy: -103.637 where: short stacking energy: -61.126 Base-Backbone interact. energy: -0.395 local terms energy: -70.038354 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -10.708 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -17.328 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: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -173.287033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.287033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.287033 (E_RNA) where: Base-Base interactions energy: -102.960 where: short stacking energy: -58.480 Base-Backbone interact. energy: -0.102 local terms energy: -70.224926 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -13.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -138.083453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.083453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.083453 (E_RNA) where: Base-Base interactions energy: -75.566 where: short stacking energy: -40.482 Base-Backbone interact. energy: -0.083 local terms energy: -62.434665 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: -11.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -127.256806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.256806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.256806 (E_RNA) where: Base-Base interactions energy: -69.707 where: short stacking energy: -39.383 Base-Backbone interact. energy: -0.990 local terms energy: -56.559850 where: bonds (distance) C4'-P energy: -11.167 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -12.783 flat angles P-C4'-P energy: -6.573 tors. eta vs tors. theta energy: -10.321 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: 471 Temperature: 1.250000 Total energy: -97.797696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.797696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.797696 (E_RNA) where: Base-Base interactions energy: -46.643 where: short stacking energy: -41.722 Base-Backbone interact. energy: -1.281 local terms energy: -49.874364 where: bonds (distance) C4'-P energy: -10.083 bonds (distance) P-C4' energy: -10.007 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -7.289 tors. eta vs tors. theta energy: -8.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -85.470484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.470484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.470484 (E_RNA) where: Base-Base interactions energy: -31.190 where: short stacking energy: -26.485 Base-Backbone interact. energy: -0.656 local terms energy: -53.625175 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -11.787 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: -8.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -74.246601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.246601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.246601 (E_RNA) where: Base-Base interactions energy: -27.566 where: short stacking energy: -27.462 Base-Backbone interact. energy: -0.425 local terms energy: -46.256155 where: bonds (distance) C4'-P energy: -9.894 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -10.513 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: 0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -212.486159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.486159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.486159 (E_RNA) where: Base-Base interactions energy: -133.381 where: short stacking energy: -65.783 Base-Backbone interact. energy: -0.561 local terms energy: -78.544410 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -19.284 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: 472 Temperature: 0.950000 Total energy: -196.960947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.960947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.960947 (E_RNA) where: Base-Base interactions energy: -124.961 where: short stacking energy: -66.556 Base-Backbone interact. energy: -0.561 local terms energy: -71.439718 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -12.589 flat angles P-C4'-P energy: -7.064 tors. eta vs tors. theta energy: -21.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -203.934989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.934989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.934989 (E_RNA) where: Base-Base interactions energy: -134.466 where: short stacking energy: -67.669 Base-Backbone interact. energy: -0.353 local terms energy: -69.116112 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: -14.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -173.157039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.157039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.157039 (E_RNA) where: Base-Base interactions energy: -102.800 where: short stacking energy: -51.372 Base-Backbone interact. energy: -0.038 local terms energy: -70.318412 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -11.841 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -14.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -177.078924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.078924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.078924 (E_RNA) where: Base-Base interactions energy: -105.157 where: short stacking energy: -48.402 Base-Backbone interact. energy: -0.719 local terms energy: -71.203208 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -15.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -154.582401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.582401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.582401 (E_RNA) where: Base-Base interactions energy: -93.392 where: short stacking energy: -49.048 Base-Backbone interact. energy: 0.141 local terms energy: -61.331447 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -10.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -94.658720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.658720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.658720 (E_RNA) where: Base-Base interactions energy: -32.092 where: short stacking energy: -32.092 Base-Backbone interact. energy: 0.343 local terms energy: -62.910666 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -7.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -94.406306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.406306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.406306 (E_RNA) where: Base-Base interactions energy: -46.954 where: short stacking energy: -35.779 Base-Backbone interact. energy: 2.164 local terms energy: -49.616580 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -12.636 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -3.507 tors. eta vs tors. theta energy: -4.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -78.757331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.757331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.757331 (E_RNA) where: Base-Base interactions energy: -31.805 where: short stacking energy: -27.760 Base-Backbone interact. energy: -0.167 local terms energy: -46.785313 where: bonds (distance) C4'-P energy: -11.918 bonds (distance) P-C4' energy: -13.165 flat angles C4'-P-C4' energy: -9.895 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -0.962 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: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -87.249348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.249348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.249348 (E_RNA) where: Base-Base interactions energy: -33.073 where: short stacking energy: -30.503 Base-Backbone interact. energy: -0.404 local terms energy: -53.772255 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -4.294 tors. eta vs tors. theta energy: -5.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -214.128363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.128363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.128363 (E_RNA) where: Base-Base interactions energy: -141.866 where: short stacking energy: -64.175 Base-Backbone interact. energy: -0.468 local terms energy: -71.794840 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -18.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -191.306369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.306369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.306369 (E_RNA) where: Base-Base interactions energy: -123.613 where: short stacking energy: -65.947 Base-Backbone interact. energy: -0.353 local terms energy: -67.340372 where: bonds (distance) C4'-P energy: -11.715 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -17.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -193.714648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.714648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.714648 (E_RNA) where: Base-Base interactions energy: -118.508 where: short stacking energy: -64.757 Base-Backbone interact. energy: -0.427 local terms energy: -74.779575 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -19.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -171.225427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.225427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.225427 (E_RNA) where: Base-Base interactions energy: -107.344 where: short stacking energy: -51.373 Base-Backbone interact. energy: -0.047 local terms energy: -63.834544 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -15.247 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -13.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -151.166274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.166274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.166274 (E_RNA) where: Base-Base interactions energy: -93.923 where: short stacking energy: -39.756 Base-Backbone interact. energy: -0.083 local terms energy: -57.160329 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -4.455 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -10.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -152.918421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.918421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.918421 (E_RNA) where: Base-Base interactions energy: -84.976 where: short stacking energy: -47.140 Base-Backbone interact. energy: -0.104 local terms energy: -67.838495 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -12.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -103.879339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.879339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.879339 (E_RNA) where: Base-Base interactions energy: -41.296 where: short stacking energy: -36.749 Base-Backbone interact. energy: -0.086 local terms energy: -62.497111 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -12.633 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -7.758 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: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -88.625915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.625915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.625915 (E_RNA) where: Base-Base interactions energy: -38.867 where: short stacking energy: -30.318 Base-Backbone interact. energy: -0.682 local terms energy: -49.076799 where: bonds (distance) C4'-P energy: -6.175 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -2.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -94.413465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.413465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.413465 (E_RNA) where: Base-Base interactions energy: -39.196 where: short stacking energy: -39.196 Base-Backbone interact. energy: -0.100 local terms energy: -55.116630 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: -7.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -74.427893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.427893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.427893 (E_RNA) where: Base-Base interactions energy: -28.539 where: short stacking energy: -23.272 Base-Backbone interact. energy: -0.180 local terms energy: -45.708860 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -1.512 tors. eta vs tors. theta energy: -2.190 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: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -216.285599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.285599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.285599 (E_RNA) where: Base-Base interactions energy: -138.486 where: short stacking energy: -65.169 Base-Backbone interact. energy: 0.007 local terms energy: -77.806449 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -18.022 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: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -172.027766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.027766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.027766 (E_RNA) where: Base-Base interactions energy: -100.888 where: short stacking energy: -41.805 Base-Backbone interact. energy: 0.211 local terms energy: -71.351354 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -9.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -205.285248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.285248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.285248 (E_RNA) where: Base-Base interactions energy: -131.492 where: short stacking energy: -65.905 Base-Backbone interact. energy: -0.040 local terms energy: -73.753342 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -18.438 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: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -158.589172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.589172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.589172 (E_RNA) where: Base-Base interactions energy: -95.353 where: short stacking energy: -51.923 Base-Backbone interact. energy: -0.102 local terms energy: -63.134229 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -10.989 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -7.386 tors. eta vs tors. theta energy: -11.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -166.636989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.636989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.636989 (E_RNA) where: Base-Base interactions energy: -101.941 where: short stacking energy: -40.464 Base-Backbone interact. energy: -0.237 local terms energy: -64.459122 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -10.978 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: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -158.619787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.619787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.619787 (E_RNA) where: Base-Base interactions energy: -94.406 where: short stacking energy: -46.419 Base-Backbone interact. energy: -0.098 local terms energy: -64.116514 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -12.150 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -11.695 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: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -100.733213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.733213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.733213 (E_RNA) where: Base-Base interactions energy: -46.375 where: short stacking energy: -36.671 Base-Backbone interact. energy: -0.101 local terms energy: -54.256935 where: bonds (distance) C4'-P energy: -8.672 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -9.373 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -8.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -91.477322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.477322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.477322 (E_RNA) where: Base-Base interactions energy: -35.120 where: short stacking energy: -33.091 Base-Backbone interact. energy: -0.103 local terms energy: -56.253673 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -9.595 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -8.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -78.981096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.981096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.981096 (E_RNA) where: Base-Base interactions energy: -26.100 where: short stacking energy: -25.298 Base-Backbone interact. energy: -1.173 local terms energy: -51.708864 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -6.689 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -5.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -78.779065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.779065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.779065 (E_RNA) where: Base-Base interactions energy: -33.240 where: short stacking energy: -27.810 Base-Backbone interact. energy: -0.133 local terms energy: -45.406056 where: bonds (distance) C4'-P energy: -9.047 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -11.110 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -1.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -214.554009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.554009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.554009 (E_RNA) where: Base-Base interactions energy: -147.471 where: short stacking energy: -65.100 Base-Backbone interact. energy: -0.054 local terms energy: -67.029373 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -13.150 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -7.310 tors. eta vs tors. theta energy: -17.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -206.927497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.927497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.927497 (E_RNA) where: Base-Base interactions energy: -134.568 where: short stacking energy: -67.244 Base-Backbone interact. energy: -0.001 local terms energy: -72.358056 where: bonds (distance) C4'-P energy: -9.490 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -19.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -190.827428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.827428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.827428 (E_RNA) where: Base-Base interactions energy: -116.340 where: short stacking energy: -64.052 Base-Backbone interact. energy: -0.020 local terms energy: -74.466811 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -17.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -164.540828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.540828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.540828 (E_RNA) where: Base-Base interactions energy: -96.243 where: short stacking energy: -47.807 Base-Backbone interact. energy: -0.332 local terms energy: -67.965045 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -5.724 tors. eta vs tors. theta energy: -15.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -171.585526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.585526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.585526 (E_RNA) where: Base-Base interactions energy: -101.948 where: short stacking energy: -66.579 Base-Backbone interact. energy: -0.026 local terms energy: -69.610912 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -15.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -156.473678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.473678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.473678 (E_RNA) where: Base-Base interactions energy: -92.600 where: short stacking energy: -41.675 Base-Backbone interact. energy: -0.027 local terms energy: -63.846655 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -12.674 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -11.862 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: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -97.958559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.958559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.958559 (E_RNA) where: Base-Base interactions energy: -45.335 where: short stacking energy: -42.971 Base-Backbone interact. energy: -0.217 local terms energy: -52.407028 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -10.864 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -7.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -89.552824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.552824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.552824 (E_RNA) where: Base-Base interactions energy: -41.190 where: short stacking energy: -41.005 Base-Backbone interact. energy: -0.136 local terms energy: -48.226404 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -10.962 flat angles C4'-P-C4' energy: -11.897 flat angles P-C4'-P energy: -7.609 tors. eta vs tors. theta energy: -5.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -90.679212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.679212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.679212 (E_RNA) where: Base-Base interactions energy: -49.686 where: short stacking energy: -27.835 Base-Backbone interact. energy: -0.325 local terms energy: -40.667416 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -10.814 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -5.209 tors. eta vs tors. theta energy: 3.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -77.812382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.812382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.812382 (E_RNA) where: Base-Base interactions energy: -28.003 where: short stacking energy: -25.642 Base-Backbone interact. energy: -0.014 local terms energy: -49.795021 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -8.453 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -5.729 tors. eta vs tors. theta energy: -3.977 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) out arg RESULTS//1/D4-179ffdb8_01 DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -213.924495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.924495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.924495 (E_RNA) where: Base-Base interactions energy: -138.328 where: short stacking energy: -56.981 Base-Backbone interact. energy: -0.092 local terms energy: -75.504373 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -14.825 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: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -199.484618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.484618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.484618 (E_RNA) where: Base-Base interactions energy: -124.869 where: short stacking energy: -60.412 Base-Backbone interact. energy: -0.276 local terms energy: -74.339735 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -16.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -166.059406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.059406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.059406 (E_RNA) where: Base-Base interactions energy: -102.213 where: short stacking energy: -58.207 Base-Backbone interact. energy: -0.611 local terms energy: -63.234601 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -12.270 flat angles P-C4'-P energy: -7.544 tors. eta vs tors. theta energy: -13.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -183.892122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.892122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.892122 (E_RNA) where: Base-Base interactions energy: -108.944 where: short stacking energy: -57.688 Base-Backbone interact. energy: -0.623 local terms energy: -74.325658 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -16.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -156.465842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.465842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.465842 (E_RNA) where: Base-Base interactions energy: -99.382 where: short stacking energy: -44.792 Base-Backbone interact. energy: -1.071 local terms energy: -56.012999 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -4.334 tors. eta vs tors. theta energy: -9.946 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: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -147.875954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.875954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.875954 (E_RNA) where: Base-Base interactions energy: -96.377 where: short stacking energy: -39.321 Base-Backbone interact. energy: -0.129 local terms energy: -51.370145 where: bonds (distance) C4'-P energy: -9.010 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -12.733 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -6.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -95.560689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.560689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.560689 (E_RNA) where: Base-Base interactions energy: -40.699 where: short stacking energy: -36.727 Base-Backbone interact. energy: -0.019 local terms energy: -54.842696 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -13.302 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -5.893 tors. eta vs tors. theta energy: -8.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -84.888076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.888076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.888076 (E_RNA) where: Base-Base interactions energy: -39.011 where: short stacking energy: -33.302 Base-Backbone interact. energy: -0.111 local terms energy: -45.766643 where: bonds (distance) C4'-P energy: -8.270 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -4.177 tors. eta vs tors. theta energy: -4.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -84.428883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.428883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.428883 (E_RNA) where: Base-Base interactions energy: -35.116 where: short stacking energy: -21.409 Base-Backbone interact. energy: -0.034 local terms energy: -49.279673 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -13.910 flat angles P-C4'-P energy: -5.996 tors. eta vs tors. theta energy: -0.050 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: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -89.030928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.030928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.030928 (E_RNA) where: Base-Base interactions energy: -42.331 where: short stacking energy: -24.599 Base-Backbone interact. energy: -0.153 local terms energy: -46.546535 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -11.758 flat angles P-C4'-P energy: -5.684 tors. eta vs tors. theta energy: -2.309 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -210.258424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.258424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.258424 (E_RNA) where: Base-Base interactions energy: -140.575 where: short stacking energy: -62.028 Base-Backbone interact. energy: -0.008 local terms energy: -69.675627 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -12.503 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -17.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -203.512805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.512805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.512805 (E_RNA) where: Base-Base interactions energy: -130.975 where: short stacking energy: -59.740 Base-Backbone interact. energy: 0.097 local terms energy: -72.634777 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -18.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -202.204855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.204855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.204855 (E_RNA) where: Base-Base interactions energy: -122.937 where: short stacking energy: -69.911 Base-Backbone interact. energy: -0.029 local terms energy: -79.239574 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -19.462 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: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -176.007796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.007796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.007796 (E_RNA) where: Base-Base interactions energy: -108.773 where: short stacking energy: -62.550 Base-Backbone interact. energy: -0.123 local terms energy: -67.111564 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -13.527 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: 477 Temperature: 1.100000 Total energy: -157.866292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.866292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.866292 (E_RNA) where: Base-Base interactions energy: -105.091 where: short stacking energy: -50.761 Base-Backbone interact. energy: -0.128 local terms energy: -52.647287 where: bonds (distance) C4'-P energy: -10.799 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -3.168 tors. eta vs tors. theta energy: -10.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -143.917732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.917732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.917732 (E_RNA) where: Base-Base interactions energy: -82.880 where: short stacking energy: -51.231 Base-Backbone interact. energy: -1.180 local terms energy: -59.856895 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -8.676 flat angles C4'-P-C4' energy: -13.699 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -14.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -102.149293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.149293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.149293 (E_RNA) where: Base-Base interactions energy: -44.893 where: short stacking energy: -27.830 Base-Backbone interact. energy: -0.214 local terms energy: -57.042585 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -11.789 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -3.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -91.124388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.124388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.124388 (E_RNA) where: Base-Base interactions energy: -39.728 where: short stacking energy: -39.728 Base-Backbone interact. energy: -0.505 local terms energy: -50.890939 where: bonds (distance) C4'-P energy: -8.724 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -11.945 flat angles P-C4'-P energy: -8.362 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: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -86.396632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.396632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.396632 (E_RNA) where: Base-Base interactions energy: -38.528 where: short stacking energy: -29.744 Base-Backbone interact. energy: -0.161 local terms energy: -47.707187 where: bonds (distance) C4'-P energy: -9.354 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -12.198 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -2.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -81.247237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.247237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.247237 (E_RNA) where: Base-Base interactions energy: -29.149 where: short stacking energy: -25.391 Base-Backbone interact. energy: -1.239 local terms energy: -50.859300 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -9.287 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -2.908 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)