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/test-0034b8dc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-0034b8dc/inputs/seq.fa: 1 curr_seq: _CAAGGUGCGGUGCUAACUAAAUCCCUAGCACCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGCGGUGCUAACUAAAUCCCUAGCACCCC 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 34 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: 175 n_atoms_counter: 175 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 34.000000 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/test-0034b8dc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-0034b8dc/inputs/seq.fa: 1 curr_seq: _CAAGGUGCGGUGCUAACUAAAUCCCUAGCACCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGCGGUGCUAACUAAAUCCCUAGCACCCC 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 34 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: 175 n_atoms_counter: 175 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 34.000000 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/test-0034b8dc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-0034b8dc/inputs/seq.fa: 1 curr_seq: _CAAGGUGCGGUGCUAACUAAAUCCCUAGCACCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGCGGUGCUAACUAAAUCCCUAGCACCCC 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 34 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: 175 n_atoms_counter: 175 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 34.000000 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/test-0034b8dc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-0034b8dc/inputs/seq.fa: 1 curr_seq: _CAAGGUGCGGUGCUAACUAAAUCCCUAGCACCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGCGGUGCUAACUAAAUCCCUAGCACCCC 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 34 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: 175 n_atoms_counter: 175 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 34.000000 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/test-0034b8dc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-0034b8dc/inputs/seq.fa: 1 curr_seq: _CAAGGUGCGGUGCUAACUAAAUCCCUAGCACCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGCGGUGCUAACUAAAUCCCUAGCACCCC 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 34 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: 175 n_atoms_counter: 175 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 34.000000 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/test-0034b8dc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-0034b8dc/inputs/seq.fa: 1 curr_seq: _CAAGGUGCGGUGCUAACUAAAUCCCUAGCACCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGCGGUGCUAACUAAAUCCCUAGCACCCC 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 34 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: 175 n_atoms_counter: 175 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 34.000000 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/test-0034b8dc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-0034b8dc/inputs/seq.fa: 1 curr_seq: _CAAGGUGCGGUGCUAACUAAAUCCCUAGCACCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGCGGUGCUAACUAAAUCCCUAGCACCCC 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 34 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: 175 n_atoms_counter: 175 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 34.000000 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/test-0034b8dc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-0034b8dc/inputs/seq.fa: 1 curr_seq: _CAAGGUGCGGUGCUAACUAAAUCCCUAGCACCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGCGGUGCUAACUAAAUCCCUAGCACCCC 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 34 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: 175 n_atoms_counter: 175 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 34.000000 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/test-0034b8dc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-0034b8dc/inputs/seq.fa: 1 curr_seq: _CAAGGUGCGGUGCUAACUAAAUCCCUAGCACCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGCGGUGCUAACUAAAUCCCUAGCACCCC 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 34 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: 175 n_atoms_counter: 175 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 34.000000 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/test-0034b8dc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-0034b8dc/inputs/seq.fa: 1 curr_seq: _CAAGGUGCGGUGCUAACUAAAUCCCUAGCACCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGCGGUGCUAACUAAAUCCCUAGCACCCC 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 34 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: 175 n_atoms_counter: 175 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 34.000000 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: -128.500435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.500435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.500435 (E_RNA) where: Base-Base interactions energy: -2.317 where: short stacking energy: -2.317 Base-Backbone interact. energy: -0.000 local terms energy: -126.183283 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -128.500435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.500435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.500435 (E_RNA) where: Base-Base interactions energy: -2.317 where: short stacking energy: -2.317 Base-Backbone interact. energy: -0.000 local terms energy: -126.183283 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -128.500435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.500435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.500435 (E_RNA) where: Base-Base interactions energy: -2.317 where: short stacking energy: -2.317 Base-Backbone interact. energy: -0.000 local terms energy: -126.183283 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -8.317 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -128.500435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.500435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.500435 (E_RNA) where: Base-Base interactions energy: -2.317 where: short stacking energy: -2.317 Base-Backbone interact. energy: -0.000 local terms energy: -126.183283 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -8.317 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: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -128.500435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.500435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.500435 (E_RNA) where: Base-Base interactions energy: -2.317 where: short stacking energy: -2.317 Base-Backbone interact. energy: -0.000 local terms energy: -126.183283 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -128.500435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.500435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.500435 (E_RNA) where: Base-Base interactions energy: -2.317 where: short stacking energy: -2.317 Base-Backbone interact. energy: -0.000 local terms energy: -126.183283 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -8.317 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -128.500435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.500435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.500435 (E_RNA) where: Base-Base interactions energy: -2.317 where: short stacking energy: -2.317 Base-Backbone interact. energy: -0.000 local terms energy: -126.183283 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -8.317 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: 1 Temperature: 1.250000 Total energy: -128.500435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.500435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.500435 (E_RNA) where: Base-Base interactions energy: -2.317 where: short stacking energy: -2.317 Base-Backbone interact. energy: -0.000 local terms energy: -126.183283 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -8.317 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: 1 Temperature: 1.300000 Total energy: -128.500435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.500435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.500435 (E_RNA) where: Base-Base interactions energy: -2.317 where: short stacking energy: -2.317 Base-Backbone interact. energy: -0.000 local terms energy: -126.183283 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -8.317 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -128.500435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.500435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.500435 (E_RNA) where: Base-Base interactions energy: -2.317 where: short stacking energy: -2.317 Base-Backbone interact. energy: -0.000 local terms energy: -126.183283 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -215.636667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.636667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.636667 (E_RNA) where: Base-Base interactions energy: -111.745 where: short stacking energy: -85.503 Base-Backbone interact. energy: -0.095 local terms energy: -103.797043 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -10.993 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -183.819700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.819700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.819700 (E_RNA) where: Base-Base interactions energy: -82.295 where: short stacking energy: -81.864 Base-Backbone interact. energy: -0.084 local terms energy: -101.440593 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -24.825 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -180.832107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.832107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.832107 (E_RNA) where: Base-Base interactions energy: -76.556 where: short stacking energy: -74.750 Base-Backbone interact. energy: -0.205 local terms energy: -104.071470 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -17.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -171.659824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.659824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.659824 (E_RNA) where: Base-Base interactions energy: -74.390 where: short stacking energy: -71.723 Base-Backbone interact. energy: -0.095 local terms energy: -97.175436 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -17.006 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -158.546870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.546870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.546870 (E_RNA) where: Base-Base interactions energy: -67.546 where: short stacking energy: -56.677 Base-Backbone interact. energy: -0.163 local terms energy: -90.838129 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -11.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -159.601845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.601845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.601845 (E_RNA) where: Base-Base interactions energy: -75.801 where: short stacking energy: -53.124 Base-Backbone interact. energy: -0.232 local terms energy: -83.568218 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -13.937 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -154.185365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.185365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.185365 (E_RNA) where: Base-Base interactions energy: -69.291 where: short stacking energy: -55.670 Base-Backbone interact. energy: -0.367 local terms energy: -84.526577 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -12.300 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -150.192120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.192120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.192120 (E_RNA) where: Base-Base interactions energy: -80.241 where: short stacking energy: -53.617 Base-Backbone interact. energy: 0.526 local terms energy: -70.476549 where: bonds (distance) C4'-P energy: -10.605 bonds (distance) P-C4' energy: -11.925 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -11.217 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -127.927181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.927181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.927181 (E_RNA) where: Base-Base interactions energy: -2.317 where: short stacking energy: -2.317 Base-Backbone interact. energy: -0.000 local terms energy: -125.610028 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -8.485 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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -127.927181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.927181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.927181 (E_RNA) where: Base-Base interactions energy: -2.317 where: short stacking energy: -2.317 Base-Backbone interact. energy: -0.000 local terms energy: -125.610028 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -8.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -231.997787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.997787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.997787 (E_RNA) where: Base-Base interactions energy: -125.728 where: short stacking energy: -97.647 Base-Backbone interact. energy: -0.865 local terms energy: -105.404499 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -25.971 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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -234.279204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.279204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.279204 (E_RNA) where: Base-Base interactions energy: -125.008 where: short stacking energy: -90.320 Base-Backbone interact. energy: -0.106 local terms energy: -109.165422 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -16.427 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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -215.295749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.295749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.295749 (E_RNA) where: Base-Base interactions energy: -115.837 where: short stacking energy: -72.981 Base-Backbone interact. energy: -0.143 local terms energy: -99.315200 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -18.942 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: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -217.656209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.656209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.656209 (E_RNA) where: Base-Base interactions energy: -129.792 where: short stacking energy: -76.706 Base-Backbone interact. energy: -1.282 local terms energy: -86.581676 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -6.182 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -172.182849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.182849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.182849 (E_RNA) where: Base-Base interactions energy: -85.491 where: short stacking energy: -56.257 Base-Backbone interact. energy: -0.783 local terms energy: -85.908822 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -14.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -168.329666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.329666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.329666 (E_RNA) where: Base-Base interactions energy: -80.682 where: short stacking energy: -49.269 Base-Backbone interact. energy: -1.367 local terms energy: -86.281477 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -9.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -171.686735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.686735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.686735 (E_RNA) where: Base-Base interactions energy: -96.692 where: short stacking energy: -54.923 Base-Backbone interact. energy: -1.369 local terms energy: -73.626156 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -7.470 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: 3 Temperature: 1.250000 Total energy: -165.175835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.175835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.175835 (E_RNA) where: Base-Base interactions energy: -84.663 where: short stacking energy: -41.836 Base-Backbone interact. energy: -0.585 local terms energy: -79.927956 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -5.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -124.455149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.455149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.455149 (E_RNA) where: Base-Base interactions energy: -68.062 where: short stacking energy: -47.471 Base-Backbone interact. energy: 0.343 local terms energy: -56.736600 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -11.816 flat angles P-C4'-P energy: -8.170 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -109.198079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.198079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.198079 (E_RNA) where: Base-Base interactions energy: -43.867 where: short stacking energy: -34.281 Base-Backbone interact. energy: 0.570 local terms energy: -65.900859 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -5.814 tors. eta vs tors. theta energy: -2.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -214.097054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.097054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.097054 (E_RNA) where: Base-Base interactions energy: -111.201 where: short stacking energy: -87.108 Base-Backbone interact. energy: 1.717 local terms energy: -104.613306 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -20.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -207.164216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.164216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.164216 (E_RNA) where: Base-Base interactions energy: -97.618 where: short stacking energy: -83.266 Base-Backbone interact. energy: -0.038 local terms energy: -109.508044 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -17.151 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: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -246.847460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.847460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.847460 (E_RNA) where: Base-Base interactions energy: -136.435 where: short stacking energy: -91.607 Base-Backbone interact. energy: -0.398 local terms energy: -110.014660 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -24.034 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: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -196.706186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.706186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.706186 (E_RNA) where: Base-Base interactions energy: -113.289 where: short stacking energy: -65.458 Base-Backbone interact. energy: -0.199 local terms energy: -83.218406 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -6.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -164.288785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.288785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.288785 (E_RNA) where: Base-Base interactions energy: -70.521 where: short stacking energy: -70.521 Base-Backbone interact. energy: -0.352 local terms energy: -93.415241 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -11.925 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: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -177.044011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.044011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.044011 (E_RNA) where: Base-Base interactions energy: -97.631 where: short stacking energy: -54.745 Base-Backbone interact. energy: 0.265 local terms energy: -79.677465 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -7.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -190.091164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.091164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.091164 (E_RNA) where: Base-Base interactions energy: -98.519 where: short stacking energy: -58.175 Base-Backbone interact. energy: -0.373 local terms energy: -91.199221 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -12.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -209.884345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.884345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.884345 (E_RNA) where: Base-Base interactions energy: -115.039 where: short stacking energy: -62.666 Base-Backbone interact. energy: -0.430 local terms energy: -94.414844 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -10.486 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -118.887499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.887499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.887499 (E_RNA) where: Base-Base interactions energy: -46.824 where: short stacking energy: -39.765 Base-Backbone interact. energy: 0.426 local terms energy: -72.489595 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -14.554 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: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -122.273837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.273837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.273837 (E_RNA) where: Base-Base interactions energy: -48.935 where: short stacking energy: -37.049 Base-Backbone interact. energy: -0.353 local terms energy: -72.985152 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -7.063 tors. eta vs tors. theta energy: 0.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -217.476846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.476846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.476846 (E_RNA) where: Base-Base interactions energy: -112.026 where: short stacking energy: -88.789 Base-Backbone interact. energy: -0.268 local terms energy: -105.182889 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -21.320 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: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -254.354309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.354309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.354309 (E_RNA) where: Base-Base interactions energy: -156.716 where: short stacking energy: -79.937 Base-Backbone interact. energy: -0.544 local terms energy: -97.095033 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -22.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -225.456076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.456076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.456076 (E_RNA) where: Base-Base interactions energy: -121.673 where: short stacking energy: -79.071 Base-Backbone interact. energy: -0.440 local terms energy: -103.343167 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -20.229 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: 5 Temperature: 1.050000 Total energy: -251.809606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.809606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.809606 (E_RNA) where: Base-Base interactions energy: -160.660 where: short stacking energy: -68.605 Base-Backbone interact. energy: -0.929 local terms energy: -90.221275 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -3.724 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: 6 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -168.555959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.555959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.555959 (E_RNA) where: Base-Base interactions energy: -78.890 where: short stacking energy: -78.649 Base-Backbone interact. energy: -0.106 local terms energy: -89.559085 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -10.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -203.928166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.928166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.928166 (E_RNA) where: Base-Base interactions energy: -109.717 where: short stacking energy: -66.034 Base-Backbone interact. energy: -0.122 local terms energy: -94.088698 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -12.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -136.624697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.624697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.624697 (E_RNA) where: Base-Base interactions energy: -55.617 where: short stacking energy: -51.507 Base-Backbone interact. energy: 1.873 local terms energy: -82.881380 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -6.644 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: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -193.333488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.333488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.333488 (E_RNA) where: Base-Base interactions energy: -113.783 where: short stacking energy: -61.317 Base-Backbone interact. energy: -0.660 local terms energy: -78.890662 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -3.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -134.775806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.775806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.775806 (E_RNA) where: Base-Base interactions energy: -65.506 where: short stacking energy: -42.048 Base-Backbone interact. energy: -1.058 local terms energy: -68.212206 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: 0.109 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: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -151.802467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.802467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.802467 (E_RNA) where: Base-Base interactions energy: -66.614 where: short stacking energy: -51.417 Base-Backbone interact. energy: -0.836 local terms energy: -84.352831 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -7.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -297.801817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.801817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.801817 (E_RNA) where: Base-Base interactions energy: -184.563 where: short stacking energy: -87.693 Base-Backbone interact. energy: -1.074 local terms energy: -112.165655 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -25.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -211.014577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.014577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.014577 (E_RNA) where: Base-Base interactions energy: -103.014 where: short stacking energy: -82.632 Base-Backbone interact. energy: -0.006 local terms energy: -107.994352 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -25.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -267.847590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.847590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.847590 (E_RNA) where: Base-Base interactions energy: -166.625 where: short stacking energy: -82.087 Base-Backbone interact. energy: -0.776 local terms energy: -100.446511 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -21.266 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: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -202.320522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.320522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.320522 (E_RNA) where: Base-Base interactions energy: -96.511 where: short stacking energy: -69.019 Base-Backbone interact. energy: -0.080 local terms energy: -105.729512 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -22.312 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: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -215.984804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.984804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.984804 (E_RNA) where: Base-Base interactions energy: -126.455 where: short stacking energy: -66.996 Base-Backbone interact. energy: 4.731 local terms energy: -94.260793 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -11.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -147.160036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.160036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.160036 (E_RNA) where: Base-Base interactions energy: -53.947 where: short stacking energy: -51.090 Base-Backbone interact. energy: -0.264 local terms energy: -92.949410 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -10.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -245.621599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.621599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.621599 (E_RNA) where: Base-Base interactions energy: -152.584 where: short stacking energy: -73.980 Base-Backbone interact. energy: -0.096 local terms energy: -92.942011 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -18.849 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: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -131.954900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.954900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.954900 (E_RNA) where: Base-Base interactions energy: -53.528 where: short stacking energy: -53.528 Base-Backbone interact. energy: -0.104 local terms energy: -78.322868 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -6.686 tors. eta vs tors. theta energy: -12.255 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: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -126.677272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.677272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.677272 (E_RNA) where: Base-Base interactions energy: -41.599 where: short stacking energy: -39.432 Base-Backbone interact. energy: -0.199 local terms energy: -84.879322 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -8.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -108.925419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.925419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.925419 (E_RNA) where: Base-Base interactions energy: -47.219 where: short stacking energy: -38.190 Base-Backbone interact. energy: 0.888 local terms energy: -62.594645 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: 1.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -304.080881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.080881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.080881 (E_RNA) where: Base-Base interactions energy: -204.775 where: short stacking energy: -74.240 Base-Backbone interact. energy: -0.492 local terms energy: -98.814800 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -17.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -319.943904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.943904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.943904 (E_RNA) where: Base-Base interactions energy: -215.225 where: short stacking energy: -97.580 Base-Backbone interact. energy: 2.476 local terms energy: -107.195772 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -23.351 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: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -248.844411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.844411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.844411 (E_RNA) where: Base-Base interactions energy: -149.815 where: short stacking energy: -82.163 Base-Backbone interact. energy: 0.499 local terms energy: -99.528265 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -19.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -234.441947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.441947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.441947 (E_RNA) where: Base-Base interactions energy: -138.720 where: short stacking energy: -78.762 Base-Backbone interact. energy: -0.275 local terms energy: -95.447447 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -8.646 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: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -187.401145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.401145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.401145 (E_RNA) where: Base-Base interactions energy: -93.567 where: short stacking energy: -67.807 Base-Backbone interact. energy: -0.202 local terms energy: -93.632385 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -11.032 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: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -282.313878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.313878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.313878 (E_RNA) where: Base-Base interactions energy: -184.235 where: short stacking energy: -89.112 Base-Backbone interact. energy: -0.207 local terms energy: -97.871821 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -22.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -142.450845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.450845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.450845 (E_RNA) where: Base-Base interactions energy: -55.195 where: short stacking energy: -55.195 Base-Backbone interact. energy: 0.710 local terms energy: -87.965343 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -6.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -134.555944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.555944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.555944 (E_RNA) where: Base-Base interactions energy: -57.203 where: short stacking energy: -57.008 Base-Backbone interact. energy: -0.754 local terms energy: -76.599260 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -7.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -115.854929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.854929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.854929 (E_RNA) where: Base-Base interactions energy: -62.818 where: short stacking energy: -45.179 Base-Backbone interact. energy: -0.010 local terms energy: -53.026702 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -12.461 flat angles P-C4'-P energy: -7.245 tors. eta vs tors. theta energy: 1.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -121.220510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.220510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.220510 (E_RNA) where: Base-Base interactions energy: -42.090 where: short stacking energy: -40.802 Base-Backbone interact. energy: 1.761 local terms energy: -80.891046 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -9.664 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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -326.544220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.544220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.544220 (E_RNA) where: Base-Base interactions energy: -208.393 where: short stacking energy: -97.888 Base-Backbone interact. energy: -1.099 local terms energy: -117.051896 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -25.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -295.975495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.975495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.975495 (E_RNA) where: Base-Base interactions energy: -193.283 where: short stacking energy: -97.556 Base-Backbone interact. energy: -0.564 local terms energy: -102.128809 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -20.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -266.897810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.897810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.897810 (E_RNA) where: Base-Base interactions energy: -167.684 where: short stacking energy: -83.399 Base-Backbone interact. energy: 0.499 local terms energy: -99.712770 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -16.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -245.589032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.589032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.589032 (E_RNA) where: Base-Base interactions energy: -149.124 where: short stacking energy: -84.299 Base-Backbone interact. energy: -0.433 local terms energy: -96.031956 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -18.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -302.741813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.741813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.741813 (E_RNA) where: Base-Base interactions energy: -194.460 where: short stacking energy: -90.155 Base-Backbone interact. energy: -0.072 local terms energy: -108.209379 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -25.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -185.098056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.098056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.098056 (E_RNA) where: Base-Base interactions energy: -94.640 where: short stacking energy: -60.032 Base-Backbone interact. energy: 0.728 local terms energy: -91.186153 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -14.757 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: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -148.315039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.315039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.315039 (E_RNA) where: Base-Base interactions energy: -66.558 where: short stacking energy: -57.601 Base-Backbone interact. energy: 0.041 local terms energy: -81.797610 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -14.025 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -9.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -127.703400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.703400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.703400 (E_RNA) where: Base-Base interactions energy: -44.418 where: short stacking energy: -36.632 Base-Backbone interact. energy: 1.080 local terms energy: -84.364786 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -3.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -118.924264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.924264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.924264 (E_RNA) where: Base-Base interactions energy: -49.485 where: short stacking energy: -47.567 Base-Backbone interact. energy: 0.117 local terms energy: -69.556241 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -6.014 tors. eta vs tors. theta energy: -4.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -108.843271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.843271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.843271 (E_RNA) where: Base-Base interactions energy: -32.060 where: short stacking energy: -22.897 Base-Backbone interact. energy: 0.782 local terms energy: -77.565568 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -13.372 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: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -336.294591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.294591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.294591 (E_RNA) where: Base-Base interactions energy: -212.358 where: short stacking energy: -105.467 Base-Backbone interact. energy: 0.058 local terms energy: -123.994861 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -28.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -317.781087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.781087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.781087 (E_RNA) where: Base-Base interactions energy: -203.365 where: short stacking energy: -109.206 Base-Backbone interact. energy: -1.410 local terms energy: -113.006358 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -29.544 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: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -298.786894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.786894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.786894 (E_RNA) where: Base-Base interactions energy: -196.924 where: short stacking energy: -88.065 Base-Backbone interact. energy: -0.378 local terms energy: -101.485250 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -17.495 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: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -302.284858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.284858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.284858 (E_RNA) where: Base-Base interactions energy: -200.861 where: short stacking energy: -97.011 Base-Backbone interact. energy: 1.186 local terms energy: -102.609729 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -25.313 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: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -254.662628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.662628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.662628 (E_RNA) where: Base-Base interactions energy: -173.509 where: short stacking energy: -73.939 Base-Backbone interact. energy: -1.727 local terms energy: -79.426482 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -10.058 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: 9 Temperature: 1.150000 Total energy: -193.813079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.813079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.813079 (E_RNA) where: Base-Base interactions energy: -108.461 where: short stacking energy: -68.677 Base-Backbone interact. energy: 1.050 local terms energy: -86.402806 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -13.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -158.829494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.829494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.829494 (E_RNA) where: Base-Base interactions energy: -87.558 where: short stacking energy: -60.702 Base-Backbone interact. energy: -0.114 local terms energy: -71.157776 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -10.371 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: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -137.983926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.983926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.983926 (E_RNA) where: Base-Base interactions energy: -55.109 where: short stacking energy: -51.364 Base-Backbone interact. energy: -0.514 local terms energy: -82.361110 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -10.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -117.062830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.062830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.062830 (E_RNA) where: Base-Base interactions energy: -52.307 where: short stacking energy: -43.219 Base-Backbone interact. energy: -0.472 local terms energy: -64.284406 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: 4.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -106.858509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.858509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.858509 (E_RNA) where: Base-Base interactions energy: -33.235 where: short stacking energy: -33.235 Base-Backbone interact. energy: -0.517 local terms energy: -73.105997 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -11.742 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: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -320.605474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.605474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.605474 (E_RNA) where: Base-Base interactions energy: -204.213 where: short stacking energy: -98.847 Base-Backbone interact. energy: -0.098 local terms energy: -116.294036 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -30.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -325.588640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.588640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.588640 (E_RNA) where: Base-Base interactions energy: -213.781 where: short stacking energy: -100.495 Base-Backbone interact. energy: -0.703 local terms energy: -111.103937 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -25.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -313.289293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.289293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.289293 (E_RNA) where: Base-Base interactions energy: -199.076 where: short stacking energy: -91.057 Base-Backbone interact. energy: -1.557 local terms energy: -112.656392 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -20.852 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: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -294.715209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.715209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.715209 (E_RNA) where: Base-Base interactions energy: -185.804 where: short stacking energy: -99.255 Base-Backbone interact. energy: -0.568 local terms energy: -108.343692 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -23.867 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: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -233.848706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.848706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.848706 (E_RNA) where: Base-Base interactions energy: -147.166 where: short stacking energy: -60.570 Base-Backbone interact. energy: -0.364 local terms energy: -86.318677 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -10.647 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: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -184.922257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.922257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.922257 (E_RNA) where: Base-Base interactions energy: -95.968 where: short stacking energy: -56.030 Base-Backbone interact. energy: -0.141 local terms energy: -88.813658 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -12.426 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -11.620 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: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -172.578859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.578859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.578859 (E_RNA) where: Base-Base interactions energy: -75.802 where: short stacking energy: -44.986 Base-Backbone interact. energy: -0.162 local terms energy: -96.614871 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -12.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -126.304146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.304146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.304146 (E_RNA) where: Base-Base interactions energy: -51.027 where: short stacking energy: -50.819 Base-Backbone interact. energy: -1.802 local terms energy: -73.475717 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -1.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -119.152596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.152596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.152596 (E_RNA) where: Base-Base interactions energy: -46.059 where: short stacking energy: -41.272 Base-Backbone interact. energy: 0.055 local terms energy: -73.148254 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -4.526 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: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -123.132233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.132233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.132233 (E_RNA) where: Base-Base interactions energy: -41.262 where: short stacking energy: -36.564 Base-Backbone interact. energy: -0.175 local terms energy: -81.694811 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -6.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -325.745252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.745252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.745252 (E_RNA) where: Base-Base interactions energy: -202.661 where: short stacking energy: -100.608 Base-Backbone interact. energy: -0.625 local terms energy: -122.458965 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -31.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -326.237888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.237888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.237888 (E_RNA) where: Base-Base interactions energy: -214.177 where: short stacking energy: -96.673 Base-Backbone interact. energy: -0.840 local terms energy: -111.220857 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -25.063 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: 9 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -308.207138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.207138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.207138 (E_RNA) where: Base-Base interactions energy: -195.988 where: short stacking energy: -97.909 Base-Backbone interact. energy: -0.054 local terms energy: -112.165285 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -20.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -275.706110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.706110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.706110 (E_RNA) where: Base-Base interactions energy: -174.777 where: short stacking energy: -93.264 Base-Backbone interact. energy: -0.095 local terms energy: -100.834511 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -27.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -212.514156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.514156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.514156 (E_RNA) where: Base-Base interactions energy: -125.921 where: short stacking energy: -68.348 Base-Backbone interact. energy: 1.059 local terms energy: -87.652346 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -10.864 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: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -186.999498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.999498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.999498 (E_RNA) where: Base-Base interactions energy: -99.838 where: short stacking energy: -55.688 Base-Backbone interact. energy: -0.446 local terms energy: -86.715205 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -9.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -184.164427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.164427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.164427 (E_RNA) where: Base-Base interactions energy: -83.782 where: short stacking energy: -54.877 Base-Backbone interact. energy: -1.858 local terms energy: -98.524555 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -13.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -124.288837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.288837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.288837 (E_RNA) where: Base-Base interactions energy: -40.539 where: short stacking energy: -38.771 Base-Backbone interact. energy: -0.341 local terms energy: -83.408354 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -4.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -122.874434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.874434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.874434 (E_RNA) where: Base-Base interactions energy: -46.181 where: short stacking energy: -43.467 Base-Backbone interact. energy: -0.925 local terms energy: -75.768686 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -9.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -121.246553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.246553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.246553 (E_RNA) where: Base-Base interactions energy: -48.590 where: short stacking energy: -38.038 Base-Backbone interact. energy: -0.169 local terms energy: -72.487347 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: 3.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -317.704112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.704112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.704112 (E_RNA) where: Base-Base interactions energy: -208.465 where: short stacking energy: -94.457 Base-Backbone interact. energy: -0.758 local terms energy: -108.481943 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -20.682 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: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -319.853006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.853006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.853006 (E_RNA) where: Base-Base interactions energy: -212.129 where: short stacking energy: -108.942 Base-Backbone interact. energy: -0.017 local terms energy: -107.706427 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -12.996 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -30.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -339.791561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.791561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.791561 (E_RNA) where: Base-Base interactions energy: -220.188 where: short stacking energy: -104.032 Base-Backbone interact. energy: 0.912 local terms energy: -120.514938 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -28.626 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: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -261.423052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.423052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.423052 (E_RNA) where: Base-Base interactions energy: -168.225 where: short stacking energy: -81.286 Base-Backbone interact. energy: -0.115 local terms energy: -93.082549 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -25.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -230.244802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.244802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.244802 (E_RNA) where: Base-Base interactions energy: -147.821 where: short stacking energy: -72.382 Base-Backbone interact. energy: -1.121 local terms energy: -81.302623 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -1.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -207.856185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.856185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.856185 (E_RNA) where: Base-Base interactions energy: -125.764 where: short stacking energy: -61.361 Base-Backbone interact. energy: -0.130 local terms energy: -81.962899 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -10.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -143.276083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.276083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.276083 (E_RNA) where: Base-Base interactions energy: -54.670 where: short stacking energy: -43.638 Base-Backbone interact. energy: -0.035 local terms energy: -88.571439 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -130.235743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.235743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.235743 (E_RNA) where: Base-Base interactions energy: -40.502 where: short stacking energy: -39.003 Base-Backbone interact. energy: -0.337 local terms energy: -89.397223 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -9.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -110.517702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.517702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.517702 (E_RNA) where: Base-Base interactions energy: -36.684 where: short stacking energy: -29.305 Base-Backbone interact. energy: -0.232 local terms energy: -73.601808 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: 1.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -118.961906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.961906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.961906 (E_RNA) where: Base-Base interactions energy: -44.987 where: short stacking energy: -44.347 Base-Backbone interact. energy: -0.387 local terms energy: -73.587998 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -12.122 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -7.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -333.093415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.093415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.093415 (E_RNA) where: Base-Base interactions energy: -210.301 where: short stacking energy: -107.539 Base-Backbone interact. energy: -0.259 local terms energy: -122.533671 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -27.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -355.385656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.385656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.385656 (E_RNA) where: Base-Base interactions energy: -234.761 where: short stacking energy: -116.555 Base-Backbone interact. energy: -2.406 local terms energy: -118.218124 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -32.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -319.193398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.193398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.193398 (E_RNA) where: Base-Base interactions energy: -197.675 where: short stacking energy: -99.546 Base-Backbone interact. energy: -0.368 local terms energy: -121.150718 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -28.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -289.200463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.200463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.200463 (E_RNA) where: Base-Base interactions energy: -185.584 where: short stacking energy: -96.105 Base-Backbone interact. energy: -0.428 local terms energy: -103.187916 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -26.745 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: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -258.549076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.549076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.549076 (E_RNA) where: Base-Base interactions energy: -167.233 where: short stacking energy: -85.204 Base-Backbone interact. energy: -0.233 local terms energy: -91.082674 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -14.070 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: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -221.615731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.615731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.615731 (E_RNA) where: Base-Base interactions energy: -129.052 where: short stacking energy: -67.919 Base-Backbone interact. energy: -0.673 local terms energy: -91.890353 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -12.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -126.375333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.375333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.375333 (E_RNA) where: Base-Base interactions energy: -48.392 where: short stacking energy: -32.921 Base-Backbone interact. energy: -1.090 local terms energy: -76.893113 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -5.231 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: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -124.815997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.815997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.815997 (E_RNA) where: Base-Base interactions energy: -44.320 where: short stacking energy: -33.376 Base-Backbone interact. energy: -0.193 local terms energy: -80.302707 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -2.718 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: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -125.740329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.740329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.740329 (E_RNA) where: Base-Base interactions energy: -56.139 where: short stacking energy: -47.132 Base-Backbone interact. energy: 1.161 local terms energy: -70.762189 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -12.907 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -7.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -125.673400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.673400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.673400 (E_RNA) where: Base-Base interactions energy: -39.358 where: short stacking energy: -39.358 Base-Backbone interact. energy: -0.097 local terms energy: -86.219168 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -2.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -351.640353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.640353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.640353 (E_RNA) where: Base-Base interactions energy: -228.265 where: short stacking energy: -110.595 Base-Backbone interact. energy: -0.080 local terms energy: -123.294979 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -31.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -321.887789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.887789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.887789 (E_RNA) where: Base-Base interactions energy: -203.888 where: short stacking energy: -107.753 Base-Backbone interact. energy: -1.261 local terms energy: -116.738633 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -27.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -312.619205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.619205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.619205 (E_RNA) where: Base-Base interactions energy: -197.050 where: short stacking energy: -104.188 Base-Backbone interact. energy: -0.491 local terms energy: -115.078365 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -30.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -292.268067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.268067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.268067 (E_RNA) where: Base-Base interactions energy: -192.863 where: short stacking energy: -96.852 Base-Backbone interact. energy: -0.717 local terms energy: -98.688688 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -21.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -254.164578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.164578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.164578 (E_RNA) where: Base-Base interactions energy: -152.144 where: short stacking energy: -76.031 Base-Backbone interact. energy: -1.136 local terms energy: -100.883619 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -16.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -202.873629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.873629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.873629 (E_RNA) where: Base-Base interactions energy: -118.968 where: short stacking energy: -61.689 Base-Backbone interact. energy: -0.411 local terms energy: -83.494783 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -12.680 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: -12.463 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: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -150.284188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.284188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.284188 (E_RNA) where: Base-Base interactions energy: -75.814 where: short stacking energy: -55.428 Base-Backbone interact. energy: -0.570 local terms energy: -73.900027 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -132.294010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.294010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.294010 (E_RNA) where: Base-Base interactions energy: -51.547 where: short stacking energy: -47.716 Base-Backbone interact. energy: 1.175 local terms energy: -81.922256 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -6.212 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: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -112.390747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.390747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.390747 (E_RNA) where: Base-Base interactions energy: -39.643 where: short stacking energy: -39.446 Base-Backbone interact. energy: -1.182 local terms energy: -71.565685 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -1.605 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: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -126.524241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.524241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.524241 (E_RNA) where: Base-Base interactions energy: -53.118 where: short stacking energy: -49.676 Base-Backbone interact. energy: -0.253 local terms energy: -73.153245 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -6.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -358.626978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.626978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.626978 (E_RNA) where: Base-Base interactions energy: -234.009 where: short stacking energy: -107.329 Base-Backbone interact. energy: -0.646 local terms energy: -123.971221 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -32.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -323.443918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.443918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.443918 (E_RNA) where: Base-Base interactions energy: -199.347 where: short stacking energy: -101.104 Base-Backbone interact. energy: -0.257 local terms energy: -123.840070 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -31.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -310.153571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.153571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.153571 (E_RNA) where: Base-Base interactions energy: -198.473 where: short stacking energy: -103.554 Base-Backbone interact. energy: -0.342 local terms energy: -111.339145 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -24.180 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: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -305.134220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.134220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.134220 (E_RNA) where: Base-Base interactions energy: -196.968 where: short stacking energy: -98.054 Base-Backbone interact. energy: -0.256 local terms energy: -107.909787 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -29.979 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: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -289.032018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.032018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.032018 (E_RNA) where: Base-Base interactions energy: -190.919 where: short stacking energy: -84.222 Base-Backbone interact. energy: 0.868 local terms energy: -98.981226 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -19.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -185.205091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.205091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.205091 (E_RNA) where: Base-Base interactions energy: -103.770 where: short stacking energy: -55.056 Base-Backbone interact. energy: -0.599 local terms energy: -80.835580 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: -10.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -151.219391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.219391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.219391 (E_RNA) where: Base-Base interactions energy: -83.221 where: short stacking energy: -41.133 Base-Backbone interact. energy: -0.089 local terms energy: -67.909793 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -13.582 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: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -128.426113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.426113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.426113 (E_RNA) where: Base-Base interactions energy: -45.984 where: short stacking energy: -45.984 Base-Backbone interact. energy: 0.153 local terms energy: -82.595454 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -13.441 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: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -134.607411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.607411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.607411 (E_RNA) where: Base-Base interactions energy: -65.033 where: short stacking energy: -51.356 Base-Backbone interact. energy: -0.352 local terms energy: -69.222533 where: bonds (distance) C4'-P energy: -9.726 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -2.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -107.022259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.022259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.022259 (E_RNA) where: Base-Base interactions energy: -36.051 where: short stacking energy: -35.847 Base-Backbone interact. energy: -0.340 local terms energy: -70.631709 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -13.583 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: 1.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -347.886347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.886347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.886347 (E_RNA) where: Base-Base interactions energy: -228.735 where: short stacking energy: -109.494 Base-Backbone interact. energy: -0.156 local terms energy: -118.995423 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -31.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -320.841656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.841656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.841656 (E_RNA) where: Base-Base interactions energy: -203.128 where: short stacking energy: -99.875 Base-Backbone interact. energy: -0.323 local terms energy: -117.391255 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -29.270 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: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -314.411389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.411389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.411389 (E_RNA) where: Base-Base interactions energy: -204.031 where: short stacking energy: -112.667 Base-Backbone interact. energy: -0.695 local terms energy: -109.685864 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -34.717 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: 16 Temperature: 1.050000 Total energy: -288.596514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.596514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.596514 (E_RNA) where: Base-Base interactions energy: -186.691 where: short stacking energy: -88.770 Base-Backbone interact. energy: 2.159 local terms energy: -104.064389 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -21.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -304.051110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.051110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.051110 (E_RNA) where: Base-Base interactions energy: -206.591 where: short stacking energy: -84.616 Base-Backbone interact. energy: -0.277 local terms energy: -97.184019 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -18.857 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: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -247.297936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.297936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.297936 (E_RNA) where: Base-Base interactions energy: -157.583 where: short stacking energy: -86.489 Base-Backbone interact. energy: -1.438 local terms energy: -88.276576 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -8.217 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: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -139.768835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.768835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.768835 (E_RNA) where: Base-Base interactions energy: -52.416 where: short stacking energy: -51.409 Base-Backbone interact. energy: -1.132 local terms energy: -86.220153 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -4.376 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: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -135.464687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.464687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.464687 (E_RNA) where: Base-Base interactions energy: -56.061 where: short stacking energy: -44.799 Base-Backbone interact. energy: 1.027 local terms energy: -80.430895 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -7.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -125.077001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.077001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.077001 (E_RNA) where: Base-Base interactions energy: -49.748 where: short stacking energy: -33.470 Base-Backbone interact. energy: 0.226 local terms energy: -75.554475 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -2.191 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: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -109.121652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.121652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.121652 (E_RNA) where: Base-Base interactions energy: -40.531 where: short stacking energy: -40.415 Base-Backbone interact. energy: -0.011 local terms energy: -68.580639 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -11.246 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: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -355.454879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.454879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.454879 (E_RNA) where: Base-Base interactions energy: -237.734 where: short stacking energy: -120.031 Base-Backbone interact. energy: 0.271 local terms energy: -117.991462 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -34.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -334.392507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.392507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.392507 (E_RNA) where: Base-Base interactions energy: -221.770 where: short stacking energy: -117.514 Base-Backbone interact. energy: -0.349 local terms energy: -112.273777 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -36.346 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: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -327.460236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.460236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.460236 (E_RNA) where: Base-Base interactions energy: -216.558 where: short stacking energy: -105.613 Base-Backbone interact. energy: -0.090 local terms energy: -110.811519 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -31.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -317.390498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.390498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.390498 (E_RNA) where: Base-Base interactions energy: -212.324 where: short stacking energy: -95.540 Base-Backbone interact. energy: -0.134 local terms energy: -104.932203 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -22.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -250.726973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.726973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.726973 (E_RNA) where: Base-Base interactions energy: -147.036 where: short stacking energy: -69.165 Base-Backbone interact. energy: -0.219 local terms energy: -103.472043 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -18.736 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: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -276.224598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.224598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.224598 (E_RNA) where: Base-Base interactions energy: -185.123 where: short stacking energy: -68.483 Base-Backbone interact. energy: -1.011 local terms energy: -90.090653 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -14.545 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: 17 Temperature: 1.200000 Total energy: -146.735420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.735420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.735420 (E_RNA) where: Base-Base interactions energy: -67.901 where: short stacking energy: -55.366 Base-Backbone interact. energy: -2.160 local terms energy: -76.674746 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -2.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -168.615408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.615408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.615408 (E_RNA) where: Base-Base interactions energy: -85.734 where: short stacking energy: -52.438 Base-Backbone interact. energy: -0.227 local terms energy: -82.655159 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -9.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -165.612801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.612801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.612801 (E_RNA) where: Base-Base interactions energy: -95.677 where: short stacking energy: -54.103 Base-Backbone interact. energy: -0.256 local terms energy: -69.680374 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -7.473 tors. eta vs tors. theta energy: -7.005 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: 17 Temperature: 1.350000 Total energy: -104.945910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.945910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.945910 (E_RNA) where: Base-Base interactions energy: -36.945 where: short stacking energy: -27.261 Base-Backbone interact. energy: 0.842 local terms energy: -68.843184 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -0.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -360.229278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.229278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.229278 (E_RNA) where: Base-Base interactions energy: -228.064 where: short stacking energy: -121.077 Base-Backbone interact. energy: -0.045 local terms energy: -132.120356 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -36.848 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: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -330.485781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.485781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.485781 (E_RNA) where: Base-Base interactions energy: -215.652 where: short stacking energy: -112.116 Base-Backbone interact. energy: -0.100 local terms energy: -114.733531 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -33.405 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: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -327.148897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.148897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.148897 (E_RNA) where: Base-Base interactions energy: -209.145 where: short stacking energy: -108.715 Base-Backbone interact. energy: -0.010 local terms energy: -117.993348 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -305.745909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.745909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.745909 (E_RNA) where: Base-Base interactions energy: -210.154 where: short stacking energy: -86.539 Base-Backbone interact. energy: -0.135 local terms energy: -95.456908 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -19.025 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: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -315.237583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.237583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.237583 (E_RNA) where: Base-Base interactions energy: -212.354 where: short stacking energy: -82.611 Base-Backbone interact. energy: 0.089 local terms energy: -102.972359 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -14.125 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -23.007 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: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -246.931523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.931523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.931523 (E_RNA) where: Base-Base interactions energy: -151.609 where: short stacking energy: -62.663 Base-Backbone interact. energy: -0.839 local terms energy: -94.483310 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -11.510 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: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -185.053718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.053718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.053718 (E_RNA) where: Base-Base interactions energy: -104.333 where: short stacking energy: -62.049 Base-Backbone interact. energy: -0.411 local terms energy: -80.309642 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -6.411 tors. eta vs tors. theta energy: -10.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -139.692417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.692417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.692417 (E_RNA) where: Base-Base interactions energy: -55.047 where: short stacking energy: -37.227 Base-Backbone interact. energy: -0.277 local terms energy: -84.368776 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -9.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -166.429601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.429601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.429601 (E_RNA) where: Base-Base interactions energy: -95.434 where: short stacking energy: -43.444 Base-Backbone interact. energy: 0.128 local terms energy: -71.124358 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -7.200 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: 18 Temperature: 1.350000 Total energy: -113.339932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.339932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.339932 (E_RNA) where: Base-Base interactions energy: -29.859 where: short stacking energy: -28.645 Base-Backbone interact. energy: 0.431 local terms energy: -83.911220 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -2.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -360.763530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.763530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.763530 (E_RNA) where: Base-Base interactions energy: -227.433 where: short stacking energy: -117.057 Base-Backbone interact. energy: -0.005 local terms energy: -133.325081 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -328.037573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.037573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.037573 (E_RNA) where: Base-Base interactions energy: -209.337 where: short stacking energy: -104.583 Base-Backbone interact. energy: -0.083 local terms energy: -118.617069 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -26.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -325.677408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.677408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.677408 (E_RNA) where: Base-Base interactions energy: -207.457 where: short stacking energy: -99.652 Base-Backbone interact. energy: -0.001 local terms energy: -118.219171 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -31.145 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: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -315.865592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.865592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.865592 (E_RNA) where: Base-Base interactions energy: -204.068 where: short stacking energy: -87.576 Base-Backbone interact. energy: -1.952 local terms energy: -109.845731 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -20.837 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: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -312.436739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.436739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.436739 (E_RNA) where: Base-Base interactions energy: -197.705 where: short stacking energy: -87.404 Base-Backbone interact. energy: -0.198 local terms energy: -114.533950 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -29.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -202.344936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.344936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.344936 (E_RNA) where: Base-Base interactions energy: -116.735 where: short stacking energy: -53.532 Base-Backbone interact. energy: -0.724 local terms energy: -84.886128 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -14.096 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: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -233.169945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.169945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.169945 (E_RNA) where: Base-Base interactions energy: -144.615 where: short stacking energy: -72.998 Base-Backbone interact. energy: -0.793 local terms energy: -87.761988 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -16.876 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: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -178.973437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.973437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.973437 (E_RNA) where: Base-Base interactions energy: -97.182 where: short stacking energy: -52.942 Base-Backbone interact. energy: 0.841 local terms energy: -82.632767 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -11.842 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: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -125.881176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.881176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.881176 (E_RNA) where: Base-Base interactions energy: -58.600 where: short stacking energy: -41.844 Base-Backbone interact. energy: -0.195 local terms energy: -67.085891 where: bonds (distance) C4'-P energy: -11.213 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -11.002 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: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -130.270368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.270368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.270368 (E_RNA) where: Base-Base interactions energy: -45.630 where: short stacking energy: -36.971 Base-Backbone interact. energy: -0.198 local terms energy: -84.442282 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -7.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -379.139904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.139904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.139904 (E_RNA) where: Base-Base interactions energy: -246.121 where: short stacking energy: -124.765 Base-Backbone interact. energy: -0.002 local terms energy: -133.016894 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -334.958257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.958257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.958257 (E_RNA) where: Base-Base interactions energy: -217.702 where: short stacking energy: -95.486 Base-Backbone interact. energy: -0.058 local terms energy: -117.197515 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -31.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -319.787057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.787057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.787057 (E_RNA) where: Base-Base interactions energy: -218.828 where: short stacking energy: -104.818 Base-Backbone interact. energy: -0.382 local terms energy: -100.576623 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -24.107 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: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -333.511716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.511716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.511716 (E_RNA) where: Base-Base interactions energy: -223.238 where: short stacking energy: -109.479 Base-Backbone interact. energy: -0.101 local terms energy: -110.172755 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -31.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -296.682743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.682743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.682743 (E_RNA) where: Base-Base interactions energy: -186.237 where: short stacking energy: -78.480 Base-Backbone interact. energy: -0.909 local terms energy: -109.536717 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -25.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -233.898698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.898698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.898698 (E_RNA) where: Base-Base interactions energy: -134.447 where: short stacking energy: -76.741 Base-Backbone interact. energy: -1.039 local terms energy: -98.412591 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -16.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -252.310841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.310841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.310841 (E_RNA) where: Base-Base interactions energy: -163.305 where: short stacking energy: -79.061 Base-Backbone interact. energy: 0.916 local terms energy: -89.921806 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -15.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -184.237014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.237014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.237014 (E_RNA) where: Base-Base interactions energy: -96.417 where: short stacking energy: -63.410 Base-Backbone interact. energy: -1.654 local terms energy: -86.166200 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -11.758 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -10.685 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: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -125.448877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.448877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.448877 (E_RNA) where: Base-Base interactions energy: -45.518 where: short stacking energy: -45.013 Base-Backbone interact. energy: -0.177 local terms energy: -79.753671 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -7.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -139.813939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.813939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.813939 (E_RNA) where: Base-Base interactions energy: -67.130 where: short stacking energy: -40.243 Base-Backbone interact. energy: 0.341 local terms energy: -73.025058 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -4.869 tors. eta vs tors. theta energy: -10.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -377.620042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.620042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.620042 (E_RNA) where: Base-Base interactions energy: -249.187 where: short stacking energy: -122.580 Base-Backbone interact. energy: -0.076 local terms energy: -128.357218 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -37.721 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: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -347.920031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.920031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.920031 (E_RNA) where: Base-Base interactions energy: -231.921 where: short stacking energy: -115.012 Base-Backbone interact. energy: -0.031 local terms energy: -115.968632 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -34.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -322.624232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.624232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.624232 (E_RNA) where: Base-Base interactions energy: -217.590 where: short stacking energy: -99.111 Base-Backbone interact. energy: -0.151 local terms energy: -104.884106 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -25.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -313.610240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.610240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.610240 (E_RNA) where: Base-Base interactions energy: -214.087 where: short stacking energy: -85.989 Base-Backbone interact. energy: -0.394 local terms energy: -99.129217 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -11.240 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: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -314.294188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.294188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.294188 (E_RNA) where: Base-Base interactions energy: -193.457 where: short stacking energy: -98.934 Base-Backbone interact. energy: -0.232 local terms energy: -120.605246 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -30.396 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: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -265.394809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.394809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.394809 (E_RNA) where: Base-Base interactions energy: -167.161 where: short stacking energy: -75.649 Base-Backbone interact. energy: -0.420 local terms energy: -97.813742 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -15.438 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: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -223.516807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.516807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.516807 (E_RNA) where: Base-Base interactions energy: -127.429 where: short stacking energy: -69.760 Base-Backbone interact. energy: -0.289 local terms energy: -95.799024 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -13.897 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: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -211.266148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.266148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.266148 (E_RNA) where: Base-Base interactions energy: -120.452 where: short stacking energy: -64.223 Base-Backbone interact. energy: -0.058 local terms energy: -90.755274 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -12.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -146.091003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.091003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.091003 (E_RNA) where: Base-Base interactions energy: -75.651 where: short stacking energy: -37.297 Base-Backbone interact. energy: 1.450 local terms energy: -71.890195 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: 1.908 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: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -115.135726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.135726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.135726 (E_RNA) where: Base-Base interactions energy: -36.399 where: short stacking energy: -26.045 Base-Backbone interact. energy: -0.311 local terms energy: -78.425594 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: 0.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -372.484749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.484749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.484749 (E_RNA) where: Base-Base interactions energy: -245.878 where: short stacking energy: -124.959 Base-Backbone interact. energy: -0.415 local terms energy: -126.191999 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -34.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -325.824894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.824894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.824894 (E_RNA) where: Base-Base interactions energy: -216.204 where: short stacking energy: -100.450 Base-Backbone interact. energy: -0.569 local terms energy: -109.051909 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -27.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -338.494265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.494265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.494265 (E_RNA) where: Base-Base interactions energy: -230.392 where: short stacking energy: -105.427 Base-Backbone interact. energy: 0.244 local terms energy: -108.345669 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -25.694 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: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -320.533192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.533192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.533192 (E_RNA) where: Base-Base interactions energy: -216.687 where: short stacking energy: -91.667 Base-Backbone interact. energy: -0.882 local terms energy: -102.964098 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -24.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -308.486261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.486261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.486261 (E_RNA) where: Base-Base interactions energy: -201.544 where: short stacking energy: -95.574 Base-Backbone interact. energy: -0.117 local terms energy: -106.824924 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -28.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -260.077328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.077328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.077328 (E_RNA) where: Base-Base interactions energy: -166.474 where: short stacking energy: -86.661 Base-Backbone interact. energy: -0.573 local terms energy: -93.030614 where: bonds (distance) C4'-P energy: -8.345 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -22.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -200.095292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.095292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.095292 (E_RNA) where: Base-Base interactions energy: -107.889 where: short stacking energy: -57.085 Base-Backbone interact. energy: -0.455 local terms energy: -91.751600 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -16.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -186.978205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.978205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.978205 (E_RNA) where: Base-Base interactions energy: -95.856 where: short stacking energy: -54.412 Base-Backbone interact. energy: -0.887 local terms energy: -90.235120 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -5.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -111.826671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.826671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.826671 (E_RNA) where: Base-Base interactions energy: -29.886 where: short stacking energy: -19.940 Base-Backbone interact. energy: -0.059 local terms energy: -81.882181 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -1.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -177.630761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.630761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.630761 (E_RNA) where: Base-Base interactions energy: -100.382 where: short stacking energy: -41.271 Base-Backbone interact. energy: 1.503 local terms energy: -78.752482 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -4.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -362.277066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.277066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.277066 (E_RNA) where: Base-Base interactions energy: -237.721 where: short stacking energy: -123.280 Base-Backbone interact. energy: -0.000 local terms energy: -124.555715 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -348.536390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.536390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.536390 (E_RNA) where: Base-Base interactions energy: -232.240 where: short stacking energy: -107.821 Base-Backbone interact. energy: -0.409 local terms energy: -115.887504 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -30.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -311.066546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.066546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.066546 (E_RNA) where: Base-Base interactions energy: -207.283 where: short stacking energy: -87.994 Base-Backbone interact. energy: -2.075 local terms energy: -101.707776 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -18.606 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: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -318.386734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.386734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.386734 (E_RNA) where: Base-Base interactions energy: -215.691 where: short stacking energy: -90.261 Base-Backbone interact. energy: -1.226 local terms energy: -101.469904 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -23.090 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: 23 Temperature: 1.100000 Total energy: -283.813634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.813634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.813634 (E_RNA) where: Base-Base interactions energy: -172.559 where: short stacking energy: -90.629 Base-Backbone interact. energy: -0.551 local terms energy: -110.703364 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -24.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -266.605657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.605657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.605657 (E_RNA) where: Base-Base interactions energy: -167.853 where: short stacking energy: -71.611 Base-Backbone interact. energy: -0.104 local terms energy: -98.648262 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -15.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -199.152553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.152553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.152553 (E_RNA) where: Base-Base interactions energy: -118.272 where: short stacking energy: -67.473 Base-Backbone interact. energy: -0.207 local terms energy: -80.673299 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -8.263 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: 23 Temperature: 1.250000 Total energy: -204.247072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.247072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.247072 (E_RNA) where: Base-Base interactions energy: -139.014 where: short stacking energy: -63.470 Base-Backbone interact. energy: -0.527 local terms energy: -64.705450 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -6.354 tors. eta vs tors. theta energy: -7.887 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: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -116.931854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.931854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.931854 (E_RNA) where: Base-Base interactions energy: -41.191 where: short stacking energy: -29.420 Base-Backbone interact. energy: -0.380 local terms energy: -75.361332 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -4.800 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: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -175.039264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.039264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.039264 (E_RNA) where: Base-Base interactions energy: -96.845 where: short stacking energy: -47.884 Base-Backbone interact. energy: -0.447 local terms energy: -77.746796 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -9.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -365.632995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.632995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.632995 (E_RNA) where: Base-Base interactions energy: -243.562 where: short stacking energy: -125.991 Base-Backbone interact. energy: 2.325 local terms energy: -124.396261 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -35.523 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: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -365.831334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.831334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.831334 (E_RNA) where: Base-Base interactions energy: -248.786 where: short stacking energy: -108.468 Base-Backbone interact. energy: -0.036 local terms energy: -117.009335 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -29.633 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: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -321.351072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.351072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.351072 (E_RNA) where: Base-Base interactions energy: -223.110 where: short stacking energy: -79.255 Base-Backbone interact. energy: -2.413 local terms energy: -95.827349 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -20.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -301.094348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.094348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.094348 (E_RNA) where: Base-Base interactions energy: -197.651 where: short stacking energy: -85.860 Base-Backbone interact. energy: -0.004 local terms energy: -103.439710 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -20.400 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: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -298.399812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.399812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.399812 (E_RNA) where: Base-Base interactions energy: -192.878 where: short stacking energy: -87.746 Base-Backbone interact. energy: 0.791 local terms energy: -106.312734 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -26.548 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: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -261.547704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.547704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.547704 (E_RNA) where: Base-Base interactions energy: -153.203 where: short stacking energy: -72.993 Base-Backbone interact. energy: -0.499 local terms energy: -107.846046 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -17.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -199.280793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.280793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.280793 (E_RNA) where: Base-Base interactions energy: -102.646 where: short stacking energy: -56.191 Base-Backbone interact. energy: 1.442 local terms energy: -98.077361 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -15.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -212.263003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.263003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.263003 (E_RNA) where: Base-Base interactions energy: -135.518 where: short stacking energy: -57.776 Base-Backbone interact. energy: -0.237 local terms energy: -76.507476 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -8.578 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: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -189.522606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.522606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.522606 (E_RNA) where: Base-Base interactions energy: -110.234 where: short stacking energy: -62.657 Base-Backbone interact. energy: -0.923 local terms energy: -78.364885 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -13.408 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: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -126.579866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.579866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.579866 (E_RNA) where: Base-Base interactions energy: -50.018 where: short stacking energy: -50.018 Base-Backbone interact. energy: 0.816 local terms energy: -77.377718 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -9.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -372.304081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.304081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.304081 (E_RNA) where: Base-Base interactions energy: -239.511 where: short stacking energy: -128.003 Base-Backbone interact. energy: -0.165 local terms energy: -132.628286 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -332.768727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.768727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.768727 (E_RNA) where: Base-Base interactions energy: -227.847 where: short stacking energy: -85.415 Base-Backbone interact. energy: -0.855 local terms energy: -104.066035 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -24.587 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: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -338.570590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.570590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.570590 (E_RNA) where: Base-Base interactions energy: -225.472 where: short stacking energy: -91.049 Base-Backbone interact. energy: -0.386 local terms energy: -112.713212 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -29.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -309.133703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.133703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.133703 (E_RNA) where: Base-Base interactions energy: -196.314 where: short stacking energy: -101.726 Base-Backbone interact. energy: -0.036 local terms energy: -112.783368 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -29.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -303.230018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.230018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.230018 (E_RNA) where: Base-Base interactions energy: -197.111 where: short stacking energy: -99.081 Base-Backbone interact. energy: -0.640 local terms energy: -105.478510 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -29.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -261.794485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.794485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.794485 (E_RNA) where: Base-Base interactions energy: -166.617 where: short stacking energy: -77.381 Base-Backbone interact. energy: -1.053 local terms energy: -94.124968 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -14.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -197.585260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.585260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.585260 (E_RNA) where: Base-Base interactions energy: -116.650 where: short stacking energy: -58.352 Base-Backbone interact. energy: 2.364 local terms energy: -83.299316 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -11.558 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: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -191.847429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.847429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.847429 (E_RNA) where: Base-Base interactions energy: -107.210 where: short stacking energy: -36.300 Base-Backbone interact. energy: 1.251 local terms energy: -85.888960 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -5.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -176.182276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.182276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.182276 (E_RNA) where: Base-Base interactions energy: -96.781 where: short stacking energy: -51.876 Base-Backbone interact. energy: -0.277 local terms energy: -79.124040 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -6.517 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: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -112.770617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.770617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.770617 (E_RNA) where: Base-Base interactions energy: -40.606 where: short stacking energy: -28.859 Base-Backbone interact. energy: -0.092 local terms energy: -72.072412 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -10.054 flat angles P-C4'-P energy: -15.278 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: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -371.307710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.307710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.307710 (E_RNA) where: Base-Base interactions energy: -242.239 where: short stacking energy: -116.878 Base-Backbone interact. energy: 0.138 local terms energy: -129.207418 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -36.939 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: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -331.151446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.151446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.151446 (E_RNA) where: Base-Base interactions energy: -226.094 where: short stacking energy: -93.749 Base-Backbone interact. energy: -1.358 local terms energy: -103.699588 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -25.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -330.558195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.558195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.558195 (E_RNA) where: Base-Base interactions energy: -211.934 where: short stacking energy: -105.694 Base-Backbone interact. energy: -0.003 local terms energy: -118.620433 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -326.168089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.168089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.168089 (E_RNA) where: Base-Base interactions energy: -216.866 where: short stacking energy: -106.211 Base-Backbone interact. energy: -0.372 local terms energy: -108.930055 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -26.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -293.446166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.446166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.446166 (E_RNA) where: Base-Base interactions energy: -186.249 where: short stacking energy: -85.380 Base-Backbone interact. energy: -1.059 local terms energy: -106.138087 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -22.423 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: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -236.950753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.950753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.950753 (E_RNA) where: Base-Base interactions energy: -138.810 where: short stacking energy: -78.931 Base-Backbone interact. energy: 0.403 local terms energy: -98.544303 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -16.230 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: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -227.532624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.532624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.532624 (E_RNA) where: Base-Base interactions energy: -148.847 where: short stacking energy: -65.242 Base-Backbone interact. energy: -0.390 local terms energy: -78.295597 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -11.331 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -12.671 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: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -208.652429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.652429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.652429 (E_RNA) where: Base-Base interactions energy: -123.685 where: short stacking energy: -48.781 Base-Backbone interact. energy: -1.167 local terms energy: -83.800380 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -7.670 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: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -147.366961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.366961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.366961 (E_RNA) where: Base-Base interactions energy: -70.735 where: short stacking energy: -48.115 Base-Backbone interact. energy: 0.712 local terms energy: -77.344468 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -5.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -150.503966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.503966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.503966 (E_RNA) where: Base-Base interactions energy: -72.765 where: short stacking energy: -46.656 Base-Backbone interact. energy: 0.988 local terms energy: -78.727231 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -13.994 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: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -387.007144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.007144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.007144 (E_RNA) where: Base-Base interactions energy: -250.473 where: short stacking energy: -130.269 Base-Backbone interact. energy: -0.006 local terms energy: -136.528246 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -39.505 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: 27 Temperature: 0.950000 Total energy: -320.910021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.910021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.910021 (E_RNA) where: Base-Base interactions energy: -215.647 where: short stacking energy: -85.303 Base-Backbone interact. energy: -2.160 local terms energy: -103.103089 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -20.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -328.111717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.111717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.111717 (E_RNA) where: Base-Base interactions energy: -218.743 where: short stacking energy: -97.432 Base-Backbone interact. energy: -0.155 local terms energy: -109.213456 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -27.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -324.757341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.757341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.757341 (E_RNA) where: Base-Base interactions energy: -223.184 where: short stacking energy: -110.271 Base-Backbone interact. energy: -0.659 local terms energy: -100.914981 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -22.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -285.693284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.693284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.693284 (E_RNA) where: Base-Base interactions energy: -181.939 where: short stacking energy: -90.164 Base-Backbone interact. energy: -0.152 local terms energy: -103.602634 where: bonds (distance) C4'-P energy: -12.018 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -27.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -244.696066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.696066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.696066 (E_RNA) where: Base-Base interactions energy: -155.951 where: short stacking energy: -79.525 Base-Backbone interact. energy: -0.168 local terms energy: -88.577801 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -17.242 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: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -201.796045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.796045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.796045 (E_RNA) where: Base-Base interactions energy: -117.973 where: short stacking energy: -54.752 Base-Backbone interact. energy: -0.225 local terms energy: -83.598427 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -6.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -209.920087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.920087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.920087 (E_RNA) where: Base-Base interactions energy: -123.305 where: short stacking energy: -56.352 Base-Backbone interact. energy: -0.437 local terms energy: -86.178270 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -9.688 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: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -119.146630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.146630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.146630 (E_RNA) where: Base-Base interactions energy: -49.293 where: short stacking energy: -35.164 Base-Backbone interact. energy: -0.294 local terms energy: -69.560239 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: 1.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -122.878874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.878874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.878874 (E_RNA) where: Base-Base interactions energy: -47.019 where: short stacking energy: -46.802 Base-Backbone interact. energy: -0.171 local terms energy: -75.688622 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -11.594 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -14.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -385.702871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.702871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.702871 (E_RNA) where: Base-Base interactions energy: -249.460 where: short stacking energy: -129.589 Base-Backbone interact. energy: -0.006 local terms energy: -136.236387 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -39.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -316.587486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.587486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.587486 (E_RNA) where: Base-Base interactions energy: -204.086 where: short stacking energy: -85.430 Base-Backbone interact. energy: 0.106 local terms energy: -112.607094 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -21.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -343.109739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.109739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.109739 (E_RNA) where: Base-Base interactions energy: -227.266 where: short stacking energy: -107.182 Base-Backbone interact. energy: -0.207 local terms energy: -115.636754 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -29.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -311.279771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.279771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.279771 (E_RNA) where: Base-Base interactions energy: -205.914 where: short stacking energy: -97.407 Base-Backbone interact. energy: -0.095 local terms energy: -105.270390 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -22.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -298.541250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.541250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.541250 (E_RNA) where: Base-Base interactions energy: -187.992 where: short stacking energy: -99.731 Base-Backbone interact. energy: -0.759 local terms energy: -109.790448 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -27.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -240.414369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.414369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.414369 (E_RNA) where: Base-Base interactions energy: -171.167 where: short stacking energy: -62.834 Base-Backbone interact. energy: -0.000 local terms energy: -69.246880 where: bonds (distance) C4'-P energy: -12.377 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -9.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -277.850465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.850465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.850465 (E_RNA) where: Base-Base interactions energy: -184.331 where: short stacking energy: -91.071 Base-Backbone interact. energy: 5.879 local terms energy: -99.398692 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -25.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -243.966782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.966782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.966782 (E_RNA) where: Base-Base interactions energy: -159.248 where: short stacking energy: -73.824 Base-Backbone interact. energy: -0.564 local terms energy: -84.155113 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -7.972 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: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -123.419074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.419074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.419074 (E_RNA) where: Base-Base interactions energy: -43.246 where: short stacking energy: -40.198 Base-Backbone interact. energy: -0.302 local terms energy: -79.870457 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -5.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -116.196896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.196896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.196896 (E_RNA) where: Base-Base interactions energy: -47.311 where: short stacking energy: -31.297 Base-Backbone interact. energy: -0.547 local terms energy: -68.338915 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: 3.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -381.786999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.786999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.786999 (E_RNA) where: Base-Base interactions energy: -253.891 where: short stacking energy: -122.894 Base-Backbone interact. energy: -0.001 local terms energy: -127.895432 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -35.485 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: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -327.318832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.318832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.318832 (E_RNA) where: Base-Base interactions energy: -231.791 where: short stacking energy: -95.246 Base-Backbone interact. energy: 0.235 local terms energy: -95.762980 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -22.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -347.227639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.227639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.227639 (E_RNA) where: Base-Base interactions energy: -231.325 where: short stacking energy: -117.550 Base-Backbone interact. energy: 0.142 local terms energy: -116.044221 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -26.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -314.241649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.241649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.241649 (E_RNA) where: Base-Base interactions energy: -207.075 where: short stacking energy: -112.886 Base-Backbone interact. energy: -0.014 local terms energy: -107.152736 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -32.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -294.693158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.693158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.693158 (E_RNA) where: Base-Base interactions energy: -183.301 where: short stacking energy: -95.097 Base-Backbone interact. energy: -1.306 local terms energy: -110.086326 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -27.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -283.700073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.700073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.700073 (E_RNA) where: Base-Base interactions energy: -185.925 where: short stacking energy: -82.169 Base-Backbone interact. energy: -0.275 local terms energy: -97.500734 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -18.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -200.988947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.988947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.988947 (E_RNA) where: Base-Base interactions energy: -110.508 where: short stacking energy: -59.952 Base-Backbone interact. energy: -1.162 local terms energy: -89.318283 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -14.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -222.880775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.880775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.880775 (E_RNA) where: Base-Base interactions energy: -139.609 where: short stacking energy: -71.431 Base-Backbone interact. energy: -0.750 local terms energy: -82.520845 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -13.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -117.342673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.342673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.342673 (E_RNA) where: Base-Base interactions energy: -47.986 where: short stacking energy: -30.554 Base-Backbone interact. energy: -0.693 local terms energy: -68.664048 where: bonds (distance) C4'-P energy: -11.326 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -2.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -99.231869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.231869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.231869 (E_RNA) where: Base-Base interactions energy: -36.302 where: short stacking energy: -36.302 Base-Backbone interact. energy: -0.009 local terms energy: -62.920984 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -13.380 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: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -368.855626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.855626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.855626 (E_RNA) where: Base-Base interactions energy: -241.592 where: short stacking energy: -116.143 Base-Backbone interact. energy: -0.058 local terms energy: -127.206391 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -32.815 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: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -327.998418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.998418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.998418 (E_RNA) where: Base-Base interactions energy: -208.794 where: short stacking energy: -89.171 Base-Backbone interact. energy: -1.157 local terms energy: -118.046799 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -27.072 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: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -312.903436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.903436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.903436 (E_RNA) where: Base-Base interactions energy: -209.139 where: short stacking energy: -103.540 Base-Backbone interact. energy: -0.072 local terms energy: -103.692929 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -25.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -346.922826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.922826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.922826 (E_RNA) where: Base-Base interactions energy: -236.428 where: short stacking energy: -116.352 Base-Backbone interact. energy: -0.231 local terms energy: -110.263212 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -30.413 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: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -300.403128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.403128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.403128 (E_RNA) where: Base-Base interactions energy: -192.104 where: short stacking energy: -99.523 Base-Backbone interact. energy: -0.006 local terms energy: -108.293349 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -26.470 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: 30 Temperature: 1.150000 Total energy: -327.798107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.798107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.798107 (E_RNA) where: Base-Base interactions energy: -222.759 where: short stacking energy: -116.013 Base-Backbone interact. energy: -1.199 local terms energy: -103.839732 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -32.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -216.237769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.237769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.237769 (E_RNA) where: Base-Base interactions energy: -120.072 where: short stacking energy: -64.604 Base-Backbone interact. energy: -0.886 local terms energy: -95.280076 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -17.355 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: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -179.180773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.180773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.180773 (E_RNA) where: Base-Base interactions energy: -106.570 where: short stacking energy: -46.073 Base-Backbone interact. energy: -0.434 local terms energy: -72.176543 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -9.789 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: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -124.729472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.729472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.729472 (E_RNA) where: Base-Base interactions energy: -48.023 where: short stacking energy: -47.275 Base-Backbone interact. energy: -0.078 local terms energy: -76.627877 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -7.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -107.983634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.983634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.983634 (E_RNA) where: Base-Base interactions energy: -32.795 where: short stacking energy: -32.572 Base-Backbone interact. energy: -0.279 local terms energy: -74.910113 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: 3.111 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: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -379.955004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.955004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.955004 (E_RNA) where: Base-Base interactions energy: -249.587 where: short stacking energy: -119.678 Base-Backbone interact. energy: -0.165 local terms energy: -130.203787 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -34.457 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: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -327.740215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.740215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.740215 (E_RNA) where: Base-Base interactions energy: -220.402 where: short stacking energy: -91.393 Base-Backbone interact. energy: -1.557 local terms energy: -105.780463 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -21.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -306.664342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.664342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.664342 (E_RNA) where: Base-Base interactions energy: -204.271 where: short stacking energy: -91.528 Base-Backbone interact. energy: -0.732 local terms energy: -101.661176 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -20.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -309.805719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.805719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.805719 (E_RNA) where: Base-Base interactions energy: -203.655 where: short stacking energy: -102.243 Base-Backbone interact. energy: -0.090 local terms energy: -106.061068 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -25.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -329.504184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.504184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.504184 (E_RNA) where: Base-Base interactions energy: -216.105 where: short stacking energy: -95.908 Base-Backbone interact. energy: 0.437 local terms energy: -113.836288 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -23.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -278.543132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.543132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.543132 (E_RNA) where: Base-Base interactions energy: -189.969 where: short stacking energy: -94.318 Base-Backbone interact. energy: 0.004 local terms energy: -88.577890 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -1.516 tors. eta vs tors. theta energy: -25.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -201.966341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.966341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.966341 (E_RNA) where: Base-Base interactions energy: -121.258 where: short stacking energy: -66.001 Base-Backbone interact. energy: 1.809 local terms energy: -82.517346 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -9.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -200.563203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.563203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.563203 (E_RNA) where: Base-Base interactions energy: -118.261 where: short stacking energy: -72.568 Base-Backbone interact. energy: -0.197 local terms energy: -82.105613 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -8.531 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: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -119.214463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.214463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.214463 (E_RNA) where: Base-Base interactions energy: -51.504 where: short stacking energy: -51.176 Base-Backbone interact. energy: -0.231 local terms energy: -67.479528 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -12.719 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -3.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -122.401668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.401668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.401668 (E_RNA) where: Base-Base interactions energy: -55.596 where: short stacking energy: -46.548 Base-Backbone interact. energy: -1.818 local terms energy: -64.988614 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -11.058 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -5.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -379.032451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.032451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.032451 (E_RNA) where: Base-Base interactions energy: -249.149 where: short stacking energy: -120.582 Base-Backbone interact. energy: 0.100 local terms energy: -129.983122 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -32.945 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: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -308.023219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.023219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.023219 (E_RNA) where: Base-Base interactions energy: -207.222 where: short stacking energy: -88.880 Base-Backbone interact. energy: -0.466 local terms energy: -100.334931 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -23.112 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: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -324.530507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.530507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.530507 (E_RNA) where: Base-Base interactions energy: -214.575 where: short stacking energy: -108.332 Base-Backbone interact. energy: 0.286 local terms energy: -110.242031 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -28.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -274.706818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.706818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.706818 (E_RNA) where: Base-Base interactions energy: -174.421 where: short stacking energy: -85.926 Base-Backbone interact. energy: -0.374 local terms energy: -99.912262 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -19.071 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: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -310.792213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.792213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.792213 (E_RNA) where: Base-Base interactions energy: -207.679 where: short stacking energy: -88.665 Base-Backbone interact. energy: -0.402 local terms energy: -102.710567 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -23.221 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: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -266.944146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.944146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.944146 (E_RNA) where: Base-Base interactions energy: -174.756 where: short stacking energy: -91.509 Base-Backbone interact. energy: -0.198 local terms energy: -91.990369 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -23.127 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: 32 Temperature: 1.200000 Total energy: -210.980874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.980874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.980874 (E_RNA) where: Base-Base interactions energy: -125.688 where: short stacking energy: -67.062 Base-Backbone interact. energy: 0.766 local terms energy: -86.059562 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -13.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -201.425574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.425574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.425574 (E_RNA) where: Base-Base interactions energy: -120.426 where: short stacking energy: -65.881 Base-Backbone interact. energy: 0.299 local terms energy: -81.299082 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: -14.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -123.934605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.934605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.934605 (E_RNA) where: Base-Base interactions energy: -38.394 where: short stacking energy: -38.394 Base-Backbone interact. energy: -0.130 local terms energy: -85.410354 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -6.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -132.312351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.312351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.312351 (E_RNA) where: Base-Base interactions energy: -63.101 where: short stacking energy: -47.460 Base-Backbone interact. energy: -0.510 local terms energy: -68.701768 where: bonds (distance) C4'-P energy: -8.154 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -5.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -380.322431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.322431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.322431 (E_RNA) where: Base-Base interactions energy: -254.106 where: short stacking energy: -121.685 Base-Backbone interact. energy: -0.034 local terms energy: -126.182504 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -31.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -341.826078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.826078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.826078 (E_RNA) where: Base-Base interactions energy: -224.085 where: short stacking energy: -113.326 Base-Backbone interact. energy: -0.050 local terms energy: -117.691224 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -32.016 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: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -317.520315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.520315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.520315 (E_RNA) where: Base-Base interactions energy: -213.570 where: short stacking energy: -83.043 Base-Backbone interact. energy: -0.014 local terms energy: -103.936752 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -19.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -310.323467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.323467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.323467 (E_RNA) where: Base-Base interactions energy: -198.129 where: short stacking energy: -87.450 Base-Backbone interact. energy: -0.926 local terms energy: -111.269075 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -27.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -286.199103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.199103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.199103 (E_RNA) where: Base-Base interactions energy: -183.675 where: short stacking energy: -88.014 Base-Backbone interact. energy: -0.168 local terms energy: -102.356082 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -21.864 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: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -306.274481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.274481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.274481 (E_RNA) where: Base-Base interactions energy: -193.498 where: short stacking energy: -104.564 Base-Backbone interact. energy: -0.003 local terms energy: -112.772697 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -31.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -182.965422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.965422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.965422 (E_RNA) where: Base-Base interactions energy: -107.455 where: short stacking energy: -55.807 Base-Backbone interact. energy: -0.420 local terms energy: -75.090264 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -7.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -195.071797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.071797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.071797 (E_RNA) where: Base-Base interactions energy: -115.918 where: short stacking energy: -51.330 Base-Backbone interact. energy: -0.227 local terms energy: -78.926325 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -16.358 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: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -125.757661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.757661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.757661 (E_RNA) where: Base-Base interactions energy: -41.530 where: short stacking energy: -41.530 Base-Backbone interact. energy: -0.102 local terms energy: -84.125681 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -7.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -106.682946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.682946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.682946 (E_RNA) where: Base-Base interactions energy: -41.923 where: short stacking energy: -32.088 Base-Backbone interact. energy: 0.484 local terms energy: -65.243933 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -12.855 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -0.399 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: 34 Temperature: 0.900000 Total energy: -361.942976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.942976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.942976 (E_RNA) where: Base-Base interactions energy: -237.569 where: short stacking energy: -119.688 Base-Backbone interact. energy: -0.000 local terms energy: -124.374016 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -32.581 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: 34 Temperature: 0.950000 Total energy: -371.645298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.645298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.645298 (E_RNA) where: Base-Base interactions energy: -246.734 where: short stacking energy: -123.931 Base-Backbone interact. energy: -0.003 local terms energy: -124.908875 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -329.659287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.659287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.659287 (E_RNA) where: Base-Base interactions energy: -224.653 where: short stacking energy: -102.384 Base-Backbone interact. energy: -1.078 local terms energy: -103.928328 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -22.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -293.985756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.985756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.985756 (E_RNA) where: Base-Base interactions energy: -195.288 where: short stacking energy: -77.903 Base-Backbone interact. energy: 0.323 local terms energy: -99.021258 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -20.632 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: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -298.552215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.552215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.552215 (E_RNA) where: Base-Base interactions energy: -190.483 where: short stacking energy: -102.732 Base-Backbone interact. energy: -0.003 local terms energy: -108.066719 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -28.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -278.797675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.797675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.797675 (E_RNA) where: Base-Base interactions energy: -171.105 where: short stacking energy: -91.673 Base-Backbone interact. energy: 0.121 local terms energy: -107.814081 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -24.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -214.606337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.606337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.606337 (E_RNA) where: Base-Base interactions energy: -120.774 where: short stacking energy: -62.588 Base-Backbone interact. energy: 0.288 local terms energy: -94.120438 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -10.476 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: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -204.476494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.476494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.476494 (E_RNA) where: Base-Base interactions energy: -114.286 where: short stacking energy: -62.182 Base-Backbone interact. energy: -0.498 local terms energy: -89.692983 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -17.823 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: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -121.533422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.533422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.533422 (E_RNA) where: Base-Base interactions energy: -46.625 where: short stacking energy: -45.409 Base-Backbone interact. energy: -0.262 local terms energy: -74.646091 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -3.690 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: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -108.304828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.304828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.304828 (E_RNA) where: Base-Base interactions energy: -47.859 where: short stacking energy: -44.573 Base-Backbone interact. energy: -0.657 local terms energy: -59.788720 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -12.185 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -4.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -347.061831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.061831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.061831 (E_RNA) where: Base-Base interactions energy: -224.706 where: short stacking energy: -109.397 Base-Backbone interact. energy: -0.072 local terms energy: -122.283502 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -29.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -373.402415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.402415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.402415 (E_RNA) where: Base-Base interactions energy: -243.614 where: short stacking energy: -113.647 Base-Backbone interact. energy: -0.069 local terms energy: -129.719402 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -30.345 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: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -362.908788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.908788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.908788 (E_RNA) where: Base-Base interactions energy: -248.183 where: short stacking energy: -107.513 Base-Backbone interact. energy: -0.892 local terms energy: -113.834294 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -23.035 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: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -302.029404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.029404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.029404 (E_RNA) where: Base-Base interactions energy: -197.725 where: short stacking energy: -84.090 Base-Backbone interact. energy: 2.207 local terms energy: -106.511541 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -25.006 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: 35 Temperature: 1.100000 Total energy: -304.182621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.182621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.182621 (E_RNA) where: Base-Base interactions energy: -199.980 where: short stacking energy: -102.350 Base-Backbone interact. energy: -0.419 local terms energy: -103.784381 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -25.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -264.801897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.801897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.801897 (E_RNA) where: Base-Base interactions energy: -158.576 where: short stacking energy: -82.399 Base-Backbone interact. energy: -0.934 local terms energy: -105.292014 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -21.870 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: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -183.860554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.860554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.860554 (E_RNA) where: Base-Base interactions energy: -89.381 where: short stacking energy: -51.822 Base-Backbone interact. energy: -0.294 local terms energy: -94.185279 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -14.227 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: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -185.820537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.820537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.820537 (E_RNA) where: Base-Base interactions energy: -101.769 where: short stacking energy: -49.929 Base-Backbone interact. energy: -0.087 local terms energy: -83.964350 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -8.138 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: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -119.889871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.889871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.889871 (E_RNA) where: Base-Base interactions energy: -43.170 where: short stacking energy: -36.595 Base-Backbone interact. energy: -0.448 local terms energy: -76.272589 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -10.580 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: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -117.731069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.731069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.731069 (E_RNA) where: Base-Base interactions energy: -43.012 where: short stacking energy: -34.054 Base-Backbone interact. energy: -0.075 local terms energy: -74.643571 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -13.801 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -16.571 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: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -376.280129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.280129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.280129 (E_RNA) where: Base-Base interactions energy: -250.410 where: short stacking energy: -119.891 Base-Backbone interact. energy: -0.049 local terms energy: -125.821232 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -31.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -353.555040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.555040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.555040 (E_RNA) where: Base-Base interactions energy: -226.303 where: short stacking energy: -116.746 Base-Backbone interact. energy: -0.026 local terms energy: -127.226293 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -31.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -320.836874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.836874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.836874 (E_RNA) where: Base-Base interactions energy: -227.294 where: short stacking energy: -83.450 Base-Backbone interact. energy: 0.943 local terms energy: -94.485820 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -22.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -345.176926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.176926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.176926 (E_RNA) where: Base-Base interactions energy: -236.218 where: short stacking energy: -101.619 Base-Backbone interact. energy: -0.076 local terms energy: -108.882754 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -28.227 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: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -305.018570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.018570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.018570 (E_RNA) where: Base-Base interactions energy: -191.983 where: short stacking energy: -95.074 Base-Backbone interact. energy: -0.110 local terms energy: -112.925230 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -30.927 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: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -265.359519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.359519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.359519 (E_RNA) where: Base-Base interactions energy: -155.701 where: short stacking energy: -73.781 Base-Backbone interact. energy: 0.009 local terms energy: -109.667312 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -18.314 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: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -186.580414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.580414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.580414 (E_RNA) where: Base-Base interactions energy: -112.632 where: short stacking energy: -66.554 Base-Backbone interact. energy: -0.249 local terms energy: -73.699586 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -5.292 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: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -205.816889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.816889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.816889 (E_RNA) where: Base-Base interactions energy: -111.753 where: short stacking energy: -64.696 Base-Backbone interact. energy: -0.270 local terms energy: -93.793176 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -18.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -125.635388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.635388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.635388 (E_RNA) where: Base-Base interactions energy: -55.089 where: short stacking energy: -44.544 Base-Backbone interact. energy: 0.373 local terms energy: -70.919802 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -6.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -114.931443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.931443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.931443 (E_RNA) where: Base-Base interactions energy: -42.953 where: short stacking energy: -42.402 Base-Backbone interact. energy: -0.201 local terms energy: -71.777495 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -4.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -367.335538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.335538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.335538 (E_RNA) where: Base-Base interactions energy: -247.419 where: short stacking energy: -121.466 Base-Backbone interact. energy: -0.000 local terms energy: -119.915940 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -35.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -333.588775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.588775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.588775 (E_RNA) where: Base-Base interactions energy: -221.039 where: short stacking energy: -86.452 Base-Backbone interact. energy: -0.822 local terms energy: -111.727451 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -23.374 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: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -323.006842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.006842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.006842 (E_RNA) where: Base-Base interactions energy: -212.805 where: short stacking energy: -88.199 Base-Backbone interact. energy: -0.135 local terms energy: -110.066549 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -24.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -354.454973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.454973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.454973 (E_RNA) where: Base-Base interactions energy: -245.860 where: short stacking energy: -104.929 Base-Backbone interact. energy: -1.606 local terms energy: -106.988867 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -29.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -289.847728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.847728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.847728 (E_RNA) where: Base-Base interactions energy: -175.696 where: short stacking energy: -90.040 Base-Backbone interact. energy: -0.674 local terms energy: -113.477664 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -26.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -210.431005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.431005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.431005 (E_RNA) where: Base-Base interactions energy: -127.006 where: short stacking energy: -81.065 Base-Backbone interact. energy: -0.270 local terms energy: -83.154934 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -12.417 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: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -234.308769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.308769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.308769 (E_RNA) where: Base-Base interactions energy: -156.334 where: short stacking energy: -73.035 Base-Backbone interact. energy: -1.139 local terms energy: -76.835903 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -15.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -198.880633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.880633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.880633 (E_RNA) where: Base-Base interactions energy: -112.135 where: short stacking energy: -47.022 Base-Backbone interact. energy: -0.727 local terms energy: -86.018911 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -8.942 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: 37 Temperature: 1.300000 Total energy: -116.654926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.654926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.654926 (E_RNA) where: Base-Base interactions energy: -49.740 where: short stacking energy: -42.801 Base-Backbone interact. energy: 1.315 local terms energy: -68.230437 where: bonds (distance) C4'-P energy: -11.896 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -2.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -99.432943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.432943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.432943 (E_RNA) where: Base-Base interactions energy: -35.585 where: short stacking energy: -35.316 Base-Backbone interact. energy: -0.245 local terms energy: -63.602585 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: 0.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -353.853713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.853713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.853713 (E_RNA) where: Base-Base interactions energy: -239.532 where: short stacking energy: -107.520 Base-Backbone interact. energy: -0.110 local terms energy: -114.211421 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -31.130 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: 38 Temperature: 0.950000 Total energy: -336.286615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.286615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.286615 (E_RNA) where: Base-Base interactions energy: -228.135 where: short stacking energy: -93.852 Base-Backbone interact. energy: 1.257 local terms energy: -109.408417 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -24.667 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: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -354.819226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.819226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.819226 (E_RNA) where: Base-Base interactions energy: -232.351 where: short stacking energy: -109.236 Base-Backbone interact. energy: 0.871 local terms energy: -123.339713 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -28.589 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: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -320.409064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.409064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.409064 (E_RNA) where: Base-Base interactions energy: -202.792 where: short stacking energy: -89.380 Base-Backbone interact. energy: 0.573 local terms energy: -118.189516 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -26.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -304.021009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.021009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.021009 (E_RNA) where: Base-Base interactions energy: -187.234 where: short stacking energy: -97.425 Base-Backbone interact. energy: -0.086 local terms energy: -116.700237 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -30.285 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: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -213.154402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.154402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.154402 (E_RNA) where: Base-Base interactions energy: -121.589 where: short stacking energy: -69.352 Base-Backbone interact. energy: -0.297 local terms energy: -91.267521 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -17.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -247.367246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.367246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.367246 (E_RNA) where: Base-Base interactions energy: -161.305 where: short stacking energy: -87.234 Base-Backbone interact. energy: -0.086 local terms energy: -85.976432 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -17.877 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: 38 Temperature: 1.250000 Total energy: -180.096752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.096752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.096752 (E_RNA) where: Base-Base interactions energy: -103.576 where: short stacking energy: -55.364 Base-Backbone interact. energy: -0.184 local terms energy: -76.336496 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -1.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -132.679620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.679620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.679620 (E_RNA) where: Base-Base interactions energy: -64.063 where: short stacking energy: -41.674 Base-Backbone interact. energy: -0.122 local terms energy: -68.494248 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -0.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -109.789770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.789770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.789770 (E_RNA) where: Base-Base interactions energy: -45.725 where: short stacking energy: -44.792 Base-Backbone interact. energy: 0.427 local terms energy: -64.491148 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -10.806 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -4.273 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: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -364.229021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.229021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.229021 (E_RNA) where: Base-Base interactions energy: -242.458 where: short stacking energy: -105.411 Base-Backbone interact. energy: -0.008 local terms energy: -121.763031 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -31.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -363.812331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.812331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.812331 (E_RNA) where: Base-Base interactions energy: -250.524 where: short stacking energy: -113.079 Base-Backbone interact. energy: 1.484 local terms energy: -114.771870 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -26.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -322.207752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.207752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.207752 (E_RNA) where: Base-Base interactions energy: -221.058 where: short stacking energy: -89.643 Base-Backbone interact. energy: -1.083 local terms energy: -100.066445 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -24.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -317.920983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.920983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.920983 (E_RNA) where: Base-Base interactions energy: -197.781 where: short stacking energy: -105.031 Base-Backbone interact. energy: -0.536 local terms energy: -119.603622 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -27.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -319.866280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.866280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.866280 (E_RNA) where: Base-Base interactions energy: -208.474 where: short stacking energy: -105.966 Base-Backbone interact. energy: -0.009 local terms energy: -111.382956 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -30.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -240.844004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.844004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.844004 (E_RNA) where: Base-Base interactions energy: -149.821 where: short stacking energy: -83.031 Base-Backbone interact. energy: -0.504 local terms energy: -90.518989 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -15.408 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: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -229.510217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.510217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.510217 (E_RNA) where: Base-Base interactions energy: -143.733 where: short stacking energy: -77.718 Base-Backbone interact. energy: -1.221 local terms energy: -84.555722 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -16.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -164.768387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.768387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.768387 (E_RNA) where: Base-Base interactions energy: -79.404 where: short stacking energy: -51.445 Base-Backbone interact. energy: -1.048 local terms energy: -84.316582 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -6.279 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: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -127.251674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.251674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.251674 (E_RNA) where: Base-Base interactions energy: -48.304 where: short stacking energy: -42.579 Base-Backbone interact. energy: -0.392 local terms energy: -78.555812 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -5.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -118.971405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.971405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.971405 (E_RNA) where: Base-Base interactions energy: -41.665 where: short stacking energy: -33.612 Base-Backbone interact. energy: 0.976 local terms energy: -78.281771 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -5.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -362.167864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.167864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.167864 (E_RNA) where: Base-Base interactions energy: -236.128 where: short stacking energy: -107.082 Base-Backbone interact. energy: -0.001 local terms energy: -126.038489 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -377.584650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.584650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.584650 (E_RNA) where: Base-Base interactions energy: -249.365 where: short stacking energy: -112.845 Base-Backbone interact. energy: -0.635 local terms energy: -127.584799 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -29.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -320.553604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.553604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.553604 (E_RNA) where: Base-Base interactions energy: -214.455 where: short stacking energy: -95.607 Base-Backbone interact. energy: -0.479 local terms energy: -105.618903 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -24.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -294.795347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.795347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.795347 (E_RNA) where: Base-Base interactions energy: -192.611 where: short stacking energy: -100.053 Base-Backbone interact. energy: -0.203 local terms energy: -101.981186 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -11.198 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -30.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -307.774928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.774928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.774928 (E_RNA) where: Base-Base interactions energy: -200.860 where: short stacking energy: -95.082 Base-Backbone interact. energy: -0.079 local terms energy: -106.835970 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -23.963 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: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -227.054945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.054945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.054945 (E_RNA) where: Base-Base interactions energy: -139.360 where: short stacking energy: -61.233 Base-Backbone interact. energy: -0.292 local terms energy: -87.402940 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -8.983 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: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -217.033978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.033978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.033978 (E_RNA) where: Base-Base interactions energy: -132.935 where: short stacking energy: -62.674 Base-Backbone interact. energy: -0.747 local terms energy: -83.352206 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -11.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -177.123121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.123121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.123121 (E_RNA) where: Base-Base interactions energy: -89.395 where: short stacking energy: -57.441 Base-Backbone interact. energy: -0.148 local terms energy: -87.580628 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -7.971 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: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -132.710221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.710221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.710221 (E_RNA) where: Base-Base interactions energy: -51.029 where: short stacking energy: -41.735 Base-Backbone interact. energy: 0.818 local terms energy: -82.498966 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -9.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -112.249238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.249238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.249238 (E_RNA) where: Base-Base interactions energy: -47.811 where: short stacking energy: -40.751 Base-Backbone interact. energy: -0.340 local terms energy: -64.097747 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -4.363 tors. eta vs tors. theta energy: -3.383 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: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -368.187702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.187702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.187702 (E_RNA) where: Base-Base interactions energy: -249.232 where: short stacking energy: -115.653 Base-Backbone interact. energy: -0.003 local terms energy: -118.952201 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -34.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -377.600447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.600447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.600447 (E_RNA) where: Base-Base interactions energy: -259.200 where: short stacking energy: -121.098 Base-Backbone interact. energy: -0.373 local terms energy: -118.027966 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -31.695 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: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -324.848255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.848255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.848255 (E_RNA) where: Base-Base interactions energy: -215.967 where: short stacking energy: -88.273 Base-Backbone interact. energy: -1.072 local terms energy: -107.809716 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -24.550 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: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -297.195097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.195097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.195097 (E_RNA) where: Base-Base interactions energy: -192.931 where: short stacking energy: -78.561 Base-Backbone interact. energy: -0.354 local terms energy: -103.910252 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -16.742 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: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -291.968255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.968255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.968255 (E_RNA) where: Base-Base interactions energy: -187.152 where: short stacking energy: -91.875 Base-Backbone interact. energy: -0.755 local terms energy: -104.061067 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -21.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -258.647028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.647028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.647028 (E_RNA) where: Base-Base interactions energy: -168.959 where: short stacking energy: -67.563 Base-Backbone interact. energy: -0.371 local terms energy: -89.317691 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -8.534 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: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -231.702860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.702860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.702860 (E_RNA) where: Base-Base interactions energy: -141.787 where: short stacking energy: -77.152 Base-Backbone interact. energy: -0.608 local terms energy: -89.307844 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -14.976 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: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -156.043273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.043273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.043273 (E_RNA) where: Base-Base interactions energy: -78.018 where: short stacking energy: -48.311 Base-Backbone interact. energy: -0.663 local terms energy: -77.361741 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: 2.047 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: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -116.498478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.498478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.498478 (E_RNA) where: Base-Base interactions energy: -51.785 where: short stacking energy: -42.410 Base-Backbone interact. energy: -0.305 local terms energy: -64.408783 where: bonds (distance) C4'-P energy: -11.886 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -5.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -153.358333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.358333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.358333 (E_RNA) where: Base-Base interactions energy: -85.800 where: short stacking energy: -51.224 Base-Backbone interact. energy: -1.168 local terms energy: -66.390156 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -0.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -386.223887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.223887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.223887 (E_RNA) where: Base-Base interactions energy: -258.213 where: short stacking energy: -120.301 Base-Backbone interact. energy: -0.094 local terms energy: -127.917127 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -32.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -357.418596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.418596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.418596 (E_RNA) where: Base-Base interactions energy: -236.026 where: short stacking energy: -109.182 Base-Backbone interact. energy: -0.256 local terms energy: -121.136562 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -327.150295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.150295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.150295 (E_RNA) where: Base-Base interactions energy: -217.490 where: short stacking energy: -108.292 Base-Backbone interact. energy: -0.121 local terms energy: -109.539671 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -28.386 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: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -300.998728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.998728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.998728 (E_RNA) where: Base-Base interactions energy: -202.971 where: short stacking energy: -80.951 Base-Backbone interact. energy: 2.361 local terms energy: -100.388771 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -20.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -302.716111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.716111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.716111 (E_RNA) where: Base-Base interactions energy: -203.854 where: short stacking energy: -104.873 Base-Backbone interact. energy: -0.353 local terms energy: -98.509737 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -27.434 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: 42 Temperature: 1.150000 Total energy: -262.783087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.783087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.783087 (E_RNA) where: Base-Base interactions energy: -168.195 where: short stacking energy: -70.463 Base-Backbone interact. energy: 1.403 local terms energy: -95.991132 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -15.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -222.600449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.600449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.600449 (E_RNA) where: Base-Base interactions energy: -132.108 where: short stacking energy: -64.804 Base-Backbone interact. energy: 1.669 local terms energy: -92.162199 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -16.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -210.934881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.934881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.934881 (E_RNA) where: Base-Base interactions energy: -133.738 where: short stacking energy: -66.661 Base-Backbone interact. energy: -0.308 local terms energy: -76.889230 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -3.924 tors. eta vs tors. theta energy: -10.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -169.838689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.838689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.838689 (E_RNA) where: Base-Base interactions energy: -105.940 where: short stacking energy: -57.734 Base-Backbone interact. energy: -0.440 local terms energy: -63.459624 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -6.231 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: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -120.219485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.219485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.219485 (E_RNA) where: Base-Base interactions energy: -50.683 where: short stacking energy: -50.683 Base-Backbone interact. energy: 0.192 local terms energy: -69.728142 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -1.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -385.481833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.481833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.481833 (E_RNA) where: Base-Base interactions energy: -257.865 where: short stacking energy: -122.741 Base-Backbone interact. energy: -1.074 local terms energy: -126.541910 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -32.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -358.215294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.215294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.215294 (E_RNA) where: Base-Base interactions energy: -248.766 where: short stacking energy: -108.474 Base-Backbone interact. energy: -0.209 local terms energy: -109.240423 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -28.030 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: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -312.410682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.410682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.410682 (E_RNA) where: Base-Base interactions energy: -200.607 where: short stacking energy: -97.753 Base-Backbone interact. energy: 0.188 local terms energy: -111.991592 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -18.591 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: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -307.115802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.115802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.115802 (E_RNA) where: Base-Base interactions energy: -209.525 where: short stacking energy: -103.165 Base-Backbone interact. energy: -0.474 local terms energy: -97.117368 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -27.193 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: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -278.911839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.911839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.911839 (E_RNA) where: Base-Base interactions energy: -189.673 where: short stacking energy: -68.052 Base-Backbone interact. energy: -1.234 local terms energy: -88.004633 where: bonds (distance) C4'-P energy: -10.387 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -18.415 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: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -257.799636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.799636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.799636 (E_RNA) where: Base-Base interactions energy: -149.664 where: short stacking energy: -87.886 Base-Backbone interact. energy: 0.992 local terms energy: -109.127494 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -26.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -245.781167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.781167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.781167 (E_RNA) where: Base-Base interactions energy: -152.722 where: short stacking energy: -70.665 Base-Backbone interact. energy: 0.128 local terms energy: -93.186699 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -16.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -205.458541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.458541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.458541 (E_RNA) where: Base-Base interactions energy: -129.435 where: short stacking energy: -72.527 Base-Backbone interact. energy: -1.430 local terms energy: -74.593712 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -11.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -179.692135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.692135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.692135 (E_RNA) where: Base-Base interactions energy: -109.289 where: short stacking energy: -49.144 Base-Backbone interact. energy: -1.370 local terms energy: -69.033526 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -10.100 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -9.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -123.571482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.571482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.571482 (E_RNA) where: Base-Base interactions energy: -57.943 where: short stacking energy: -28.055 Base-Backbone interact. energy: -0.612 local terms energy: -65.016078 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -6.066 tors. eta vs tors. theta energy: 6.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -390.230151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.230151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.230151 (E_RNA) where: Base-Base interactions energy: -266.151 where: short stacking energy: -124.985 Base-Backbone interact. energy: 0.083 local terms energy: -124.161774 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -35.249 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: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -365.826296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.826296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.826296 (E_RNA) where: Base-Base interactions energy: -243.739 where: short stacking energy: -106.279 Base-Backbone interact. energy: -0.023 local terms energy: -122.064175 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -29.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -315.389328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.389328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.389328 (E_RNA) where: Base-Base interactions energy: -202.264 where: short stacking energy: -89.971 Base-Backbone interact. energy: -0.673 local terms energy: -112.452677 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -18.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -303.337596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.337596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.337596 (E_RNA) where: Base-Base interactions energy: -205.347 where: short stacking energy: -89.571 Base-Backbone interact. energy: -1.035 local terms energy: -96.955314 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: -20.121 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: 44 Temperature: 1.100000 Total energy: -258.688339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.688339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.688339 (E_RNA) where: Base-Base interactions energy: -164.496 where: short stacking energy: -77.233 Base-Backbone interact. energy: -0.568 local terms energy: -93.624177 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -14.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -268.731947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.731947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.731947 (E_RNA) where: Base-Base interactions energy: -185.288 where: short stacking energy: -63.755 Base-Backbone interact. energy: 0.867 local terms energy: -84.310913 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -10.768 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -17.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -249.039541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.039541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.039541 (E_RNA) where: Base-Base interactions energy: -150.441 where: short stacking energy: -75.813 Base-Backbone interact. energy: -0.170 local terms energy: -98.428257 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -18.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -171.035198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.035198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.035198 (E_RNA) where: Base-Base interactions energy: -102.210 where: short stacking energy: -43.377 Base-Backbone interact. energy: 1.890 local terms energy: -70.715258 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -10.940 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -5.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -161.697849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.697849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.697849 (E_RNA) where: Base-Base interactions energy: -83.466 where: short stacking energy: -47.026 Base-Backbone interact. energy: 0.148 local terms energy: -78.379334 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -11.197 flat angles P-C4'-P energy: -19.268 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: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -148.806699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.806699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.806699 (E_RNA) where: Base-Base interactions energy: -72.714 where: short stacking energy: -49.143 Base-Backbone interact. energy: -0.233 local terms energy: -75.858892 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -12.628 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -9.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -385.568359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.568359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.568359 (E_RNA) where: Base-Base interactions energy: -257.084 where: short stacking energy: -123.563 Base-Backbone interact. energy: -1.223 local terms energy: -127.261038 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -33.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -353.219021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.219021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.219021 (E_RNA) where: Base-Base interactions energy: -239.203 where: short stacking energy: -102.204 Base-Backbone interact. energy: -0.048 local terms energy: -113.968114 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -25.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -310.728743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.728743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.728743 (E_RNA) where: Base-Base interactions energy: -209.057 where: short stacking energy: -95.258 Base-Backbone interact. energy: -0.170 local terms energy: -101.502113 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -19.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -313.896335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.896335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.896335 (E_RNA) where: Base-Base interactions energy: -210.454 where: short stacking energy: -93.604 Base-Backbone interact. energy: 0.105 local terms energy: -103.547224 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -20.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -273.327860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.327860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.327860 (E_RNA) where: Base-Base interactions energy: -176.097 where: short stacking energy: -92.812 Base-Backbone interact. energy: -0.225 local terms energy: -97.005216 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -12.129 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -27.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -235.737584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.737584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.737584 (E_RNA) where: Base-Base interactions energy: -149.109 where: short stacking energy: -76.773 Base-Backbone interact. energy: -1.125 local terms energy: -85.503506 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -10.069 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: 45 Temperature: 1.200000 Total energy: -219.691637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.691637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.691637 (E_RNA) where: Base-Base interactions energy: -126.135 where: short stacking energy: -58.073 Base-Backbone interact. energy: -0.242 local terms energy: -93.314858 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -10.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -175.013591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.013591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.013591 (E_RNA) where: Base-Base interactions energy: -94.560 where: short stacking energy: -55.296 Base-Backbone interact. energy: -0.084 local terms energy: -80.368916 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -7.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -126.521614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.521614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.521614 (E_RNA) where: Base-Base interactions energy: -38.287 where: short stacking energy: -34.533 Base-Backbone interact. energy: -0.461 local terms energy: -87.773696 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -13.552 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: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -111.258144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.258144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.258144 (E_RNA) where: Base-Base interactions energy: -39.799 where: short stacking energy: -38.300 Base-Backbone interact. energy: 2.360 local terms energy: -73.819530 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -3.054 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: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -369.194642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.194642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.194642 (E_RNA) where: Base-Base interactions energy: -251.784 where: short stacking energy: -119.221 Base-Backbone interact. energy: 0.220 local terms energy: -117.630532 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -33.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -338.202801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.202801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.202801 (E_RNA) where: Base-Base interactions energy: -217.726 where: short stacking energy: -92.564 Base-Backbone interact. energy: -0.023 local terms energy: -120.453917 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -20.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -338.871831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.871831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.871831 (E_RNA) where: Base-Base interactions energy: -235.122 where: short stacking energy: -102.933 Base-Backbone interact. energy: -0.113 local terms energy: -103.637028 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -25.376 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: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -301.788655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.788655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.788655 (E_RNA) where: Base-Base interactions energy: -195.570 where: short stacking energy: -91.592 Base-Backbone interact. energy: -0.493 local terms energy: -105.725701 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -26.170 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: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -268.837065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.837065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.837065 (E_RNA) where: Base-Base interactions energy: -165.294 where: short stacking energy: -78.533 Base-Backbone interact. energy: -0.451 local terms energy: -103.091915 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -24.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -238.281909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.281909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.281909 (E_RNA) where: Base-Base interactions energy: -149.301 where: short stacking energy: -68.649 Base-Backbone interact. energy: -0.179 local terms energy: -88.801258 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -7.142 tors. eta vs tors. theta energy: -15.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -230.098560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.098560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.098560 (E_RNA) where: Base-Base interactions energy: -144.670 where: short stacking energy: -58.039 Base-Backbone interact. energy: -0.133 local terms energy: -85.295669 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -10.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -201.711026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.711026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.711026 (E_RNA) where: Base-Base interactions energy: -123.108 where: short stacking energy: -57.192 Base-Backbone interact. energy: -0.248 local terms energy: -78.354788 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -10.649 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: 46 Temperature: 1.300000 Total energy: -126.799389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.799389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.799389 (E_RNA) where: Base-Base interactions energy: -43.785 where: short stacking energy: -34.825 Base-Backbone interact. energy: -1.134 local terms energy: -81.880656 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -2.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -118.205808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.205808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.205808 (E_RNA) where: Base-Base interactions energy: -40.743 where: short stacking energy: -40.743 Base-Backbone interact. energy: -0.123 local terms energy: -77.339785 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -7.572 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: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -394.745071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.745071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.745071 (E_RNA) where: Base-Base interactions energy: -274.120 where: short stacking energy: -131.858 Base-Backbone interact. energy: -0.233 local terms energy: -120.391938 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -33.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -345.583148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.583148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.583148 (E_RNA) where: Base-Base interactions energy: -227.498 where: short stacking energy: -109.960 Base-Backbone interact. energy: -0.082 local terms energy: -118.003330 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -27.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -334.999223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.999223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.999223 (E_RNA) where: Base-Base interactions energy: -219.450 where: short stacking energy: -105.437 Base-Backbone interact. energy: 0.438 local terms energy: -115.986565 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -325.532622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.532622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.532622 (E_RNA) where: Base-Base interactions energy: -212.901 where: short stacking energy: -93.060 Base-Backbone interact. energy: -0.343 local terms energy: -112.288806 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -23.618 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: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -286.178949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.178949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.178949 (E_RNA) where: Base-Base interactions energy: -179.561 where: short stacking energy: -89.211 Base-Backbone interact. energy: -0.024 local terms energy: -106.594112 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -22.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -245.892152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.892152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.892152 (E_RNA) where: Base-Base interactions energy: -148.339 where: short stacking energy: -74.325 Base-Backbone interact. energy: -0.201 local terms energy: -97.351902 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -17.447 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: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -213.956689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.956689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.956689 (E_RNA) where: Base-Base interactions energy: -128.113 where: short stacking energy: -69.295 Base-Backbone interact. energy: -0.219 local terms energy: -85.624070 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -11.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -211.841748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.841748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.841748 (E_RNA) where: Base-Base interactions energy: -124.743 where: short stacking energy: -66.607 Base-Backbone interact. energy: -0.112 local terms energy: -86.986490 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -11.901 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: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -122.226323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.226323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.226323 (E_RNA) where: Base-Base interactions energy: -44.413 where: short stacking energy: -33.477 Base-Backbone interact. energy: 0.107 local terms energy: -77.919547 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -2.746 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: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -110.331299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.331299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.331299 (E_RNA) where: Base-Base interactions energy: -37.952 where: short stacking energy: -37.670 Base-Backbone interact. energy: -0.236 local terms energy: -72.143324 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -1.572 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: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -383.444212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.444212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.444212 (E_RNA) where: Base-Base interactions energy: -259.123 where: short stacking energy: -123.481 Base-Backbone interact. energy: 0.160 local terms energy: -124.480916 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -31.842 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: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -350.989949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.989949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.989949 (E_RNA) where: Base-Base interactions energy: -236.160 where: short stacking energy: -115.061 Base-Backbone interact. energy: -0.102 local terms energy: -114.728136 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -29.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -336.063719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.063719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.063719 (E_RNA) where: Base-Base interactions energy: -229.475 where: short stacking energy: -100.694 Base-Backbone interact. energy: -0.787 local terms energy: -105.801530 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -28.732 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: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -331.520692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.520692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.520692 (E_RNA) where: Base-Base interactions energy: -217.987 where: short stacking energy: -95.426 Base-Backbone interact. energy: -0.400 local terms energy: -113.133989 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -27.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -295.835380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.835380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.835380 (E_RNA) where: Base-Base interactions energy: -192.692 where: short stacking energy: -95.295 Base-Backbone interact. energy: 0.466 local terms energy: -103.608787 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -26.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -264.106383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.106383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.106383 (E_RNA) where: Base-Base interactions energy: -163.080 where: short stacking energy: -78.772 Base-Backbone interact. energy: -0.333 local terms energy: -100.693545 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -20.830 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: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -222.280438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.280438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.280438 (E_RNA) where: Base-Base interactions energy: -144.605 where: short stacking energy: -69.590 Base-Backbone interact. energy: -0.530 local terms energy: -77.146233 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -9.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -168.329059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.329059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.329059 (E_RNA) where: Base-Base interactions energy: -83.480 where: short stacking energy: -57.944 Base-Backbone interact. energy: -0.138 local terms energy: -84.710824 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -4.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -119.889482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.889482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.889482 (E_RNA) where: Base-Base interactions energy: -42.148 where: short stacking energy: -42.148 Base-Backbone interact. energy: -0.137 local terms energy: -77.604430 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -12.184 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -11.963 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: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -106.211022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.211022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.211022 (E_RNA) where: Base-Base interactions energy: -39.822 where: short stacking energy: -19.953 Base-Backbone interact. energy: -0.732 local terms energy: -65.656626 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: 0.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -390.634842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.634842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.634842 (E_RNA) where: Base-Base interactions energy: -269.176 where: short stacking energy: -127.561 Base-Backbone interact. energy: 0.064 local terms energy: -121.523364 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -32.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -359.026340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.026340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.026340 (E_RNA) where: Base-Base interactions energy: -243.088 where: short stacking energy: -113.947 Base-Backbone interact. energy: -0.333 local terms energy: -115.604527 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -31.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -343.083092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.083092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.083092 (E_RNA) where: Base-Base interactions energy: -220.905 where: short stacking energy: -101.618 Base-Backbone interact. energy: -0.612 local terms energy: -121.566200 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -35.110 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: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -354.769869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.769869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.769869 (E_RNA) where: Base-Base interactions energy: -244.765 where: short stacking energy: -104.268 Base-Backbone interact. energy: -0.074 local terms energy: -109.931347 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -28.135 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: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -308.843696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.843696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.843696 (E_RNA) where: Base-Base interactions energy: -210.231 where: short stacking energy: -92.196 Base-Backbone interact. energy: -0.781 local terms energy: -97.831624 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -17.266 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: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -250.744742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.744742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.744742 (E_RNA) where: Base-Base interactions energy: -168.468 where: short stacking energy: -77.787 Base-Backbone interact. energy: 1.932 local terms energy: -84.208977 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -11.429 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: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -231.653345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.653345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.653345 (E_RNA) where: Base-Base interactions energy: -147.950 where: short stacking energy: -82.480 Base-Backbone interact. energy: -0.301 local terms energy: -83.402875 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -0.055 tors. eta vs tors. theta energy: -16.656 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: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -157.504588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.504588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.504588 (E_RNA) where: Base-Base interactions energy: -83.039 where: short stacking energy: -42.083 Base-Backbone interact. energy: -0.851 local terms energy: -73.614734 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -5.505 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: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -135.574230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.574230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.574230 (E_RNA) where: Base-Base interactions energy: -48.021 where: short stacking energy: -43.899 Base-Backbone interact. energy: -0.182 local terms energy: -87.371506 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -6.648 tors. eta vs tors. theta energy: -13.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -140.294336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.294336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.294336 (E_RNA) where: Base-Base interactions energy: -74.708 where: short stacking energy: -44.696 Base-Backbone interact. energy: -0.196 local terms energy: -65.389856 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -4.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -356.460475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.460475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.460475 (E_RNA) where: Base-Base interactions energy: -229.573 where: short stacking energy: -120.224 Base-Backbone interact. energy: 0.070 local terms energy: -126.957132 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -31.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -382.021441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.021441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.021441 (E_RNA) where: Base-Base interactions energy: -262.393 where: short stacking energy: -122.506 Base-Backbone interact. energy: 1.297 local terms energy: -120.925672 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -353.165589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.165589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.165589 (E_RNA) where: Base-Base interactions energy: -238.725 where: short stacking energy: -102.917 Base-Backbone interact. energy: -0.896 local terms energy: -113.544303 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -26.487 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: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -357.974260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.974260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.974260 (E_RNA) where: Base-Base interactions energy: -234.780 where: short stacking energy: -129.706 Base-Backbone interact. energy: -0.372 local terms energy: -122.822512 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -308.588079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.588079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.588079 (E_RNA) where: Base-Base interactions energy: -202.048 where: short stacking energy: -102.725 Base-Backbone interact. energy: -0.281 local terms energy: -106.258701 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -266.367871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.367871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.367871 (E_RNA) where: Base-Base interactions energy: -170.960 where: short stacking energy: -85.911 Base-Backbone interact. energy: -0.048 local terms energy: -95.359810 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -21.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -214.987888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.987888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.987888 (E_RNA) where: Base-Base interactions energy: -133.571 where: short stacking energy: -74.215 Base-Backbone interact. energy: 0.381 local terms energy: -81.797763 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -5.519 tors. eta vs tors. theta energy: -14.274 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: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -136.727365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.727365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.727365 (E_RNA) where: Base-Base interactions energy: -71.230 where: short stacking energy: -38.350 Base-Backbone interact. energy: -0.522 local terms energy: -64.975556 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: 4.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -122.913575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.913575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.913575 (E_RNA) where: Base-Base interactions energy: -46.843 where: short stacking energy: -40.166 Base-Backbone interact. energy: 1.674 local terms energy: -77.744034 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -15.361 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: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -111.343782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.343782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.343782 (E_RNA) where: Base-Base interactions energy: -43.401 where: short stacking energy: -39.237 Base-Backbone interact. energy: -0.256 local terms energy: -67.687613 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: 2.511 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: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -360.122854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.122854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.122854 (E_RNA) where: Base-Base interactions energy: -232.635 where: short stacking energy: -120.459 Base-Backbone interact. energy: -0.209 local terms energy: -127.278685 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -36.271 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: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -388.209874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.209874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.209874 (E_RNA) where: Base-Base interactions energy: -266.030 where: short stacking energy: -127.513 Base-Backbone interact. energy: -2.566 local terms energy: -119.613546 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -31.180 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: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -359.585348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.585348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.585348 (E_RNA) where: Base-Base interactions energy: -243.077 where: short stacking energy: -107.874 Base-Backbone interact. energy: 0.137 local terms energy: -116.644861 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -26.338 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: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -340.250152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.250152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.250152 (E_RNA) where: Base-Base interactions energy: -218.997 where: short stacking energy: -108.215 Base-Backbone interact. energy: -0.121 local terms energy: -121.131968 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -34.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -322.762245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.762245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.762245 (E_RNA) where: Base-Base interactions energy: -210.993 where: short stacking energy: -99.667 Base-Backbone interact. energy: -0.062 local terms energy: -111.707186 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -30.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -254.371738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.371738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.371738 (E_RNA) where: Base-Base interactions energy: -169.327 where: short stacking energy: -90.451 Base-Backbone interact. energy: -0.080 local terms energy: -84.964151 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -21.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -228.373714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.373714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.373714 (E_RNA) where: Base-Base interactions energy: -134.540 where: short stacking energy: -72.008 Base-Backbone interact. energy: -0.163 local terms energy: -93.669948 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -18.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -122.571401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.571401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.571401 (E_RNA) where: Base-Base interactions energy: -45.059 where: short stacking energy: -45.059 Base-Backbone interact. energy: 0.221 local terms energy: -77.733204 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -10.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -114.016061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.016061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.016061 (E_RNA) where: Base-Base interactions energy: -43.378 where: short stacking energy: -40.051 Base-Backbone interact. energy: -0.364 local terms energy: -70.274127 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -3.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -107.622498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.622498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.622498 (E_RNA) where: Base-Base interactions energy: -35.213 where: short stacking energy: -28.711 Base-Backbone interact. energy: 0.121 local terms energy: -72.530755 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: 0.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -376.900694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.900694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.900694 (E_RNA) where: Base-Base interactions energy: -255.468 where: short stacking energy: -120.092 Base-Backbone interact. energy: 2.465 local terms energy: -123.898253 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -30.642 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: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -350.206794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.206794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.206794 (E_RNA) where: Base-Base interactions energy: -225.212 where: short stacking energy: -115.814 Base-Backbone interact. energy: -0.685 local terms energy: -124.310137 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -35.544 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: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -348.323356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.323356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.323356 (E_RNA) where: Base-Base interactions energy: -233.589 where: short stacking energy: -99.478 Base-Backbone interact. energy: -0.033 local terms energy: -114.700879 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -29.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -323.718537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.718537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.718537 (E_RNA) where: Base-Base interactions energy: -209.749 where: short stacking energy: -93.690 Base-Backbone interact. energy: -0.270 local terms energy: -113.700227 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -27.135 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: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -298.062234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.062234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.062234 (E_RNA) where: Base-Base interactions energy: -205.955 where: short stacking energy: -90.403 Base-Backbone interact. energy: -0.655 local terms energy: -91.451747 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -12.035 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: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -272.054631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.054631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.054631 (E_RNA) where: Base-Base interactions energy: -182.563 where: short stacking energy: -72.982 Base-Backbone interact. energy: 0.346 local terms energy: -89.837903 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -14.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -219.007574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.007574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.007574 (E_RNA) where: Base-Base interactions energy: -125.571 where: short stacking energy: -65.266 Base-Backbone interact. energy: 0.343 local terms energy: -93.779753 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -14.301 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: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -131.258997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.258997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.258997 (E_RNA) where: Base-Base interactions energy: -47.194 where: short stacking energy: -46.783 Base-Backbone interact. energy: -0.287 local terms energy: -83.777799 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -1.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -123.631484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.631484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.631484 (E_RNA) where: Base-Base interactions energy: -49.446 where: short stacking energy: -39.899 Base-Backbone interact. energy: -0.140 local terms energy: -74.045106 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -2.369 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: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -156.171409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.171409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.171409 (E_RNA) where: Base-Base interactions energy: -73.392 where: short stacking energy: -38.697 Base-Backbone interact. energy: -1.258 local terms energy: -81.520900 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -2.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -361.920656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.920656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.920656 (E_RNA) where: Base-Base interactions energy: -239.715 where: short stacking energy: -105.323 Base-Backbone interact. energy: 2.371 local terms energy: -124.575893 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -30.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -371.396512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.396512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.396512 (E_RNA) where: Base-Base interactions energy: -253.623 where: short stacking energy: -110.675 Base-Backbone interact. energy: -0.306 local terms energy: -117.467407 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -320.505637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.505637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.505637 (E_RNA) where: Base-Base interactions energy: -214.011 where: short stacking energy: -91.997 Base-Backbone interact. energy: -1.513 local terms energy: -104.981783 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -23.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -336.121758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.121758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.121758 (E_RNA) where: Base-Base interactions energy: -216.167 where: short stacking energy: -115.161 Base-Backbone interact. energy: -0.097 local terms energy: -119.857404 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -31.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -306.455775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.455775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.455775 (E_RNA) where: Base-Base interactions energy: -211.790 where: short stacking energy: -87.066 Base-Backbone interact. energy: -0.240 local terms energy: -94.425332 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -9.451 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: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -285.176456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.176456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.176456 (E_RNA) where: Base-Base interactions energy: -177.696 where: short stacking energy: -89.839 Base-Backbone interact. energy: -0.216 local terms energy: -107.264824 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -21.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -217.936755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.936755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.936755 (E_RNA) where: Base-Base interactions energy: -129.955 where: short stacking energy: -58.767 Base-Backbone interact. energy: -0.139 local terms energy: -87.843163 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -19.026 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: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -138.825091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.825091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.825091 (E_RNA) where: Base-Base interactions energy: -67.447 where: short stacking energy: -40.447 Base-Backbone interact. energy: -0.520 local terms energy: -70.858139 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -6.807 tors. eta vs tors. theta energy: -2.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -121.781259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.781259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.781259 (E_RNA) where: Base-Base interactions energy: -44.547 where: short stacking energy: -43.398 Base-Backbone interact. energy: -0.188 local terms energy: -77.046199 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -7.341 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: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -199.486609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.486609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.486609 (E_RNA) where: Base-Base interactions energy: -117.259 where: short stacking energy: -71.328 Base-Backbone interact. energy: -0.016 local terms energy: -82.211717 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -14.639 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: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -379.531351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.531351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.531351 (E_RNA) where: Base-Base interactions energy: -258.235 where: short stacking energy: -117.344 Base-Backbone interact. energy: -1.339 local terms energy: -119.957288 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -29.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -364.368297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.368297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.368297 (E_RNA) where: Base-Base interactions energy: -250.979 where: short stacking energy: -109.153 Base-Backbone interact. energy: -0.355 local terms energy: -113.034324 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -26.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -328.930729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.930729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.930729 (E_RNA) where: Base-Base interactions energy: -224.057 where: short stacking energy: -104.269 Base-Backbone interact. energy: -0.342 local terms energy: -104.531792 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -31.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -294.166876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.166876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.166876 (E_RNA) where: Base-Base interactions energy: -187.424 where: short stacking energy: -76.027 Base-Backbone interact. energy: -0.434 local terms energy: -106.309495 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -18.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -306.538902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.538902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.538902 (E_RNA) where: Base-Base interactions energy: -192.562 where: short stacking energy: -91.608 Base-Backbone interact. energy: -0.301 local terms energy: -113.676437 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -21.968 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: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -282.587584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.587584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.587584 (E_RNA) where: Base-Base interactions energy: -181.171 where: short stacking energy: -83.208 Base-Backbone interact. energy: -0.507 local terms energy: -100.908963 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -25.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -226.652776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.652776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.652776 (E_RNA) where: Base-Base interactions energy: -132.937 where: short stacking energy: -66.937 Base-Backbone interact. energy: -0.259 local terms energy: -93.457142 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -17.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -122.144205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.144205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.144205 (E_RNA) where: Base-Base interactions energy: -55.256 where: short stacking energy: -42.076 Base-Backbone interact. energy: -0.344 local terms energy: -66.543632 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -10.240 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: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -225.868666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.868666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.868666 (E_RNA) where: Base-Base interactions energy: -136.227 where: short stacking energy: -77.973 Base-Backbone interact. energy: -0.411 local terms energy: -89.230416 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -17.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -109.984807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.984807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.984807 (E_RNA) where: Base-Base interactions energy: -42.183 where: short stacking energy: -39.577 Base-Backbone interact. energy: -0.777 local terms energy: -67.024922 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -5.581 tors. eta vs tors. theta energy: -8.823 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: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -377.192997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.192997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.192997 (E_RNA) where: Base-Base interactions energy: -250.125 where: short stacking energy: -108.070 Base-Backbone interact. energy: -1.670 local terms energy: -125.397472 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -31.944 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: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -371.494228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.494228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.494228 (E_RNA) where: Base-Base interactions energy: -247.627 where: short stacking energy: -113.585 Base-Backbone interact. energy: -1.118 local terms energy: -122.749303 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -333.003316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.003316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.003316 (E_RNA) where: Base-Base interactions energy: -224.880 where: short stacking energy: -96.610 Base-Backbone interact. energy: -0.235 local terms energy: -107.888202 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -27.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -320.577303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.577303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.577303 (E_RNA) where: Base-Base interactions energy: -218.612 where: short stacking energy: -101.153 Base-Backbone interact. energy: -0.024 local terms energy: -101.941839 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -27.354 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: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -297.802878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.802878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.802878 (E_RNA) where: Base-Base interactions energy: -180.950 where: short stacking energy: -88.780 Base-Backbone interact. energy: -0.203 local terms energy: -116.649413 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -26.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -278.778329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.778329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.778329 (E_RNA) where: Base-Base interactions energy: -183.192 where: short stacking energy: -86.390 Base-Backbone interact. energy: -0.579 local terms energy: -95.007514 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -17.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -205.342863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.342863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.342863 (E_RNA) where: Base-Base interactions energy: -119.676 where: short stacking energy: -52.708 Base-Backbone interact. energy: -0.248 local terms energy: -85.419068 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -12.968 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -13.149 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: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -205.382066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.382066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.382066 (E_RNA) where: Base-Base interactions energy: -113.662 where: short stacking energy: -73.311 Base-Backbone interact. energy: -0.030 local terms energy: -91.690446 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -13.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -117.600773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.600773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.600773 (E_RNA) where: Base-Base interactions energy: -45.710 where: short stacking energy: -40.177 Base-Backbone interact. energy: 3.421 local terms energy: -75.312243 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -12.890 flat angles P-C4'-P energy: -14.836 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: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -115.151691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.151691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.151691 (E_RNA) where: Base-Base interactions energy: -41.387 where: short stacking energy: -41.101 Base-Backbone interact. energy: -0.120 local terms energy: -73.644300 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -7.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -385.834768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.834768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.834768 (E_RNA) where: Base-Base interactions energy: -277.009 where: short stacking energy: -116.371 Base-Backbone interact. energy: -0.160 local terms energy: -108.666245 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -27.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -382.443737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.443737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.443737 (E_RNA) where: Base-Base interactions energy: -254.022 where: short stacking energy: -111.999 Base-Backbone interact. energy: -0.648 local terms energy: -127.773331 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -31.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -331.723153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.723153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.723153 (E_RNA) where: Base-Base interactions energy: -220.440 where: short stacking energy: -101.529 Base-Backbone interact. energy: -0.109 local terms energy: -111.174502 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -26.607 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: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -329.702600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.702600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.702600 (E_RNA) where: Base-Base interactions energy: -212.134 where: short stacking energy: -89.164 Base-Backbone interact. energy: -0.241 local terms energy: -117.328072 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -29.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -308.098381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.098381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.098381 (E_RNA) where: Base-Base interactions energy: -205.737 where: short stacking energy: -99.355 Base-Backbone interact. energy: 1.078 local terms energy: -103.439770 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -29.488 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: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -292.823425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.823425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.823425 (E_RNA) where: Base-Base interactions energy: -180.903 where: short stacking energy: -91.417 Base-Backbone interact. energy: -0.014 local terms energy: -111.905924 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -25.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -235.660315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.660315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.660315 (E_RNA) where: Base-Base interactions energy: -153.089 where: short stacking energy: -64.399 Base-Backbone interact. energy: 0.298 local terms energy: -82.868961 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -9.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -194.506484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.506484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.506484 (E_RNA) where: Base-Base interactions energy: -125.325 where: short stacking energy: -51.883 Base-Backbone interact. energy: 1.478 local terms energy: -70.659417 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -5.377 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: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -124.508111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.508111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.508111 (E_RNA) where: Base-Base interactions energy: -62.818 where: short stacking energy: -40.309 Base-Backbone interact. energy: -0.369 local terms energy: -61.320629 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -12.582 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -2.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -119.903592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.903592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.903592 (E_RNA) where: Base-Base interactions energy: -38.844 where: short stacking energy: -38.844 Base-Backbone interact. energy: 0.224 local terms energy: -81.283836 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: -4.318 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: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -386.315363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.315363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.315363 (E_RNA) where: Base-Base interactions energy: -257.254 where: short stacking energy: -117.546 Base-Backbone interact. energy: -0.025 local terms energy: -129.036376 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -32.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -384.596572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.596572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.596572 (E_RNA) where: Base-Base interactions energy: -260.489 where: short stacking energy: -118.934 Base-Backbone interact. energy: 1.032 local terms energy: -125.139435 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -351.414502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.414502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.414502 (E_RNA) where: Base-Base interactions energy: -240.627 where: short stacking energy: -119.836 Base-Backbone interact. energy: -0.343 local terms energy: -110.444054 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -27.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -302.163380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.163380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.163380 (E_RNA) where: Base-Base interactions energy: -194.186 where: short stacking energy: -98.320 Base-Backbone interact. energy: -0.448 local terms energy: -107.529122 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -23.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -304.877955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.877955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.877955 (E_RNA) where: Base-Base interactions energy: -194.783 where: short stacking energy: -88.669 Base-Backbone interact. energy: -0.069 local terms energy: -110.025470 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -30.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -230.675700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.675700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.675700 (E_RNA) where: Base-Base interactions energy: -141.099 where: short stacking energy: -70.537 Base-Backbone interact. energy: -1.036 local terms energy: -88.540874 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -11.281 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: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -258.023671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.023671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.023671 (E_RNA) where: Base-Base interactions energy: -176.267 where: short stacking energy: -76.530 Base-Backbone interact. energy: -0.742 local terms energy: -81.014232 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -12.989 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -19.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -216.766223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.766223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.766223 (E_RNA) where: Base-Base interactions energy: -134.558 where: short stacking energy: -66.622 Base-Backbone interact. energy: -0.043 local terms energy: -82.164572 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -15.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -130.427586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.427586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.427586 (E_RNA) where: Base-Base interactions energy: -43.666 where: short stacking energy: -37.702 Base-Backbone interact. energy: -0.619 local terms energy: -86.142947 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -5.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -113.986239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.986239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.986239 (E_RNA) where: Base-Base interactions energy: -44.572 where: short stacking energy: -44.180 Base-Backbone interact. energy: -0.200 local terms energy: -69.214632 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -11.763 flat angles P-C4'-P energy: -14.580 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: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -380.751839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.751839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.751839 (E_RNA) where: Base-Base interactions energy: -257.760 where: short stacking energy: -118.397 Base-Backbone interact. energy: -0.541 local terms energy: -122.450687 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -33.410 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: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -390.121177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.121177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.121177 (E_RNA) where: Base-Base interactions energy: -268.237 where: short stacking energy: -125.057 Base-Backbone interact. energy: 0.457 local terms energy: -122.341220 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -34.635 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: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -347.252052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.252052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.252052 (E_RNA) where: Base-Base interactions energy: -232.073 where: short stacking energy: -98.441 Base-Backbone interact. energy: -0.266 local terms energy: -114.912594 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -28.667 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: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -303.772003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.772003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.772003 (E_RNA) where: Base-Base interactions energy: -198.533 where: short stacking energy: -96.132 Base-Backbone interact. energy: -0.506 local terms energy: -104.733226 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -25.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -244.322203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.322203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.322203 (E_RNA) where: Base-Base interactions energy: -137.009 where: short stacking energy: -74.611 Base-Backbone interact. energy: -0.009 local terms energy: -107.304425 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -23.751 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: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -293.260990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.260990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.260990 (E_RNA) where: Base-Base interactions energy: -191.604 where: short stacking energy: -102.333 Base-Backbone interact. energy: 0.482 local terms energy: -102.139318 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -27.864 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: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -245.223828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.223828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.223828 (E_RNA) where: Base-Base interactions energy: -159.694 where: short stacking energy: -90.794 Base-Backbone interact. energy: 2.185 local terms energy: -87.714719 where: bonds (distance) C4'-P energy: -12.230 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -21.378 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: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -259.007486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.007486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.007486 (E_RNA) where: Base-Base interactions energy: -173.811 where: short stacking energy: -75.464 Base-Backbone interact. energy: -0.247 local terms energy: -84.950089 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -15.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -121.565193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.565193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.565193 (E_RNA) where: Base-Base interactions energy: -49.559 where: short stacking energy: -39.516 Base-Backbone interact. energy: -0.056 local terms energy: -71.949823 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: 3.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -99.042391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.042391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.042391 (E_RNA) where: Base-Base interactions energy: -42.851 where: short stacking energy: -42.167 Base-Backbone interact. energy: -0.640 local terms energy: -55.552045 where: bonds (distance) C4'-P energy: -4.826 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -0.923 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: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -381.114208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.114208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.114208 (E_RNA) where: Base-Base interactions energy: -260.502 where: short stacking energy: -107.825 Base-Backbone interact. energy: -0.624 local terms energy: -119.988843 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -28.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -388.142934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.142934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.142934 (E_RNA) where: Base-Base interactions energy: -259.307 where: short stacking energy: -124.824 Base-Backbone interact. energy: -0.760 local terms energy: -128.075346 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -340.659455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.659455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.659455 (E_RNA) where: Base-Base interactions energy: -224.896 where: short stacking energy: -109.573 Base-Backbone interact. energy: -0.070 local terms energy: -115.693182 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -31.414 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: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -310.106855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.106855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.106855 (E_RNA) where: Base-Base interactions energy: -205.978 where: short stacking energy: -100.187 Base-Backbone interact. energy: -0.902 local terms energy: -103.226586 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -26.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -258.823071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.823071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.823071 (E_RNA) where: Base-Base interactions energy: -159.681 where: short stacking energy: -77.942 Base-Backbone interact. energy: -1.296 local terms energy: -97.846170 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -18.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -271.048402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.048402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.048402 (E_RNA) where: Base-Base interactions energy: -170.345 where: short stacking energy: -83.510 Base-Backbone interact. energy: 0.614 local terms energy: -101.317102 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -21.650 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: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -221.774678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.774678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.774678 (E_RNA) where: Base-Base interactions energy: -137.224 where: short stacking energy: -81.210 Base-Backbone interact. energy: -0.289 local terms energy: -84.261554 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -20.023 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: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -256.883550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.883550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.883550 (E_RNA) where: Base-Base interactions energy: -160.234 where: short stacking energy: -74.863 Base-Backbone interact. energy: 0.617 local terms energy: -97.267518 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -11.591 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: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -120.309622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.309622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.309622 (E_RNA) where: Base-Base interactions energy: -58.775 where: short stacking energy: -51.159 Base-Backbone interact. energy: -0.329 local terms energy: -61.204882 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: 1.145 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: 59 Temperature: 1.350000 Total energy: -138.672385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.672385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.672385 (E_RNA) where: Base-Base interactions energy: -60.365 where: short stacking energy: -41.128 Base-Backbone interact. energy: -0.298 local terms energy: -78.009517 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -8.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -380.809376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.809376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.809376 (E_RNA) where: Base-Base interactions energy: -259.259 where: short stacking energy: -115.218 Base-Backbone interact. energy: 0.563 local terms energy: -122.112768 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -33.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -371.545424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.545424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.545424 (E_RNA) where: Base-Base interactions energy: -252.494 where: short stacking energy: -104.844 Base-Backbone interact. energy: -0.217 local terms energy: -118.834548 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -29.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -327.824974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.824974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.824974 (E_RNA) where: Base-Base interactions energy: -216.634 where: short stacking energy: -100.106 Base-Backbone interact. energy: 0.322 local terms energy: -111.512249 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -26.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -297.721269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.721269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.721269 (E_RNA) where: Base-Base interactions energy: -193.727 where: short stacking energy: -99.040 Base-Backbone interact. energy: -0.049 local terms energy: -103.945576 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -27.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -291.187173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.187173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.187173 (E_RNA) where: Base-Base interactions energy: -180.569 where: short stacking energy: -91.347 Base-Backbone interact. energy: -0.377 local terms energy: -110.240712 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -29.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -265.369927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.369927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.369927 (E_RNA) where: Base-Base interactions energy: -175.790 where: short stacking energy: -84.080 Base-Backbone interact. energy: -0.609 local terms energy: -88.971108 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -20.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -234.235534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.235534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.235534 (E_RNA) where: Base-Base interactions energy: -150.639 where: short stacking energy: -67.295 Base-Backbone interact. energy: -0.125 local terms energy: -83.471574 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -13.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -226.354737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.354737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.354737 (E_RNA) where: Base-Base interactions energy: -137.803 where: short stacking energy: -63.331 Base-Backbone interact. energy: -0.557 local terms energy: -87.994403 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -12.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -114.242343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.242343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.242343 (E_RNA) where: Base-Base interactions energy: -42.303 where: short stacking energy: -42.303 Base-Backbone interact. energy: -0.479 local terms energy: -71.460154 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -9.638 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: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -123.672847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.672847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.672847 (E_RNA) where: Base-Base interactions energy: -48.455 where: short stacking energy: -38.337 Base-Backbone interact. energy: 1.746 local terms energy: -76.963669 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -2.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -392.226002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.226002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.226002 (E_RNA) where: Base-Base interactions energy: -258.168 where: short stacking energy: -123.475 Base-Backbone interact. energy: 1.250 local terms energy: -135.308152 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -36.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -358.147382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.147382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.147382 (E_RNA) where: Base-Base interactions energy: -245.910 where: short stacking energy: -110.145 Base-Backbone interact. energy: -0.152 local terms energy: -112.085260 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -22.336 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: 61 Temperature: 1.000000 Total energy: -373.277560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.277560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.277560 (E_RNA) where: Base-Base interactions energy: -264.148 where: short stacking energy: -118.633 Base-Backbone interact. energy: -0.286 local terms energy: -108.843108 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -30.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -313.759781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.759781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.759781 (E_RNA) where: Base-Base interactions energy: -198.908 where: short stacking energy: -101.422 Base-Backbone interact. energy: -0.702 local terms energy: -114.149362 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -25.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -318.990490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.990490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.990490 (E_RNA) where: Base-Base interactions energy: -217.415 where: short stacking energy: -101.459 Base-Backbone interact. energy: -0.699 local terms energy: -100.876119 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -32.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -262.708271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.708271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.708271 (E_RNA) where: Base-Base interactions energy: -170.219 where: short stacking energy: -68.192 Base-Backbone interact. energy: -1.089 local terms energy: -91.400539 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -13.218 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: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -277.755860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.755860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.755860 (E_RNA) where: Base-Base interactions energy: -178.269 where: short stacking energy: -68.875 Base-Backbone interact. energy: -1.033 local terms energy: -98.453631 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -15.817 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: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -231.108984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.108984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.108984 (E_RNA) where: Base-Base interactions energy: -148.109 where: short stacking energy: -73.465 Base-Backbone interact. energy: -0.795 local terms energy: -82.204674 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -12.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -131.737115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.737115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.737115 (E_RNA) where: Base-Base interactions energy: -43.865 where: short stacking energy: -43.142 Base-Backbone interact. energy: 0.096 local terms energy: -87.967545 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -0.090 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: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -114.867834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.867834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.867834 (E_RNA) where: Base-Base interactions energy: -34.147 where: short stacking energy: -31.439 Base-Backbone interact. energy: -0.088 local terms energy: -80.632895 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: -3.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -381.006899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.006899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.006899 (E_RNA) where: Base-Base interactions energy: -255.697 where: short stacking energy: -112.951 Base-Backbone interact. energy: 2.036 local terms energy: -127.345678 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -30.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -365.923199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.923199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.923199 (E_RNA) where: Base-Base interactions energy: -244.352 where: short stacking energy: -112.280 Base-Backbone interact. energy: -0.425 local terms energy: -121.146241 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -27.628 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: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -363.770114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.770114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.770114 (E_RNA) where: Base-Base interactions energy: -246.867 where: short stacking energy: -102.881 Base-Backbone interact. energy: -0.389 local terms energy: -116.514351 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -26.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -308.015861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.015861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.015861 (E_RNA) where: Base-Base interactions energy: -197.015 where: short stacking energy: -99.307 Base-Backbone interact. energy: -0.012 local terms energy: -110.989153 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -28.012 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: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -322.011665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.011665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.011665 (E_RNA) where: Base-Base interactions energy: -213.469 where: short stacking energy: -103.280 Base-Backbone interact. energy: -0.052 local terms energy: -108.491161 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -31.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -280.886099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.886099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.886099 (E_RNA) where: Base-Base interactions energy: -184.600 where: short stacking energy: -86.023 Base-Backbone interact. energy: -0.073 local terms energy: -96.213116 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -12.438 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: 7, replica: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -275.641266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.641266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.641266 (E_RNA) where: Base-Base interactions energy: -181.327 where: short stacking energy: -81.088 Base-Backbone interact. energy: -0.213 local terms energy: -94.101555 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -16.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -220.268324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.268324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.268324 (E_RNA) where: Base-Base interactions energy: -126.105 where: short stacking energy: -66.187 Base-Backbone interact. energy: -0.510 local terms energy: -93.653217 where: bonds (distance) C4'-P energy: -12.014 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -18.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -121.632487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.632487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.632487 (E_RNA) where: Base-Base interactions energy: -51.735 where: short stacking energy: -38.601 Base-Backbone interact. energy: -0.192 local terms energy: -69.705251 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: -3.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -134.058264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.058264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.058264 (E_RNA) where: Base-Base interactions energy: -50.253 where: short stacking energy: -41.487 Base-Backbone interact. energy: -0.179 local terms energy: -83.626159 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -13.801 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: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -380.190223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.190223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.190223 (E_RNA) where: Base-Base interactions energy: -257.585 where: short stacking energy: -114.698 Base-Backbone interact. energy: -0.069 local terms energy: -122.536394 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -31.231 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: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -360.336121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.336121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.336121 (E_RNA) where: Base-Base interactions energy: -245.769 where: short stacking energy: -97.025 Base-Backbone interact. energy: -0.625 local terms energy: -113.942130 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -26.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -348.980614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.980614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.980614 (E_RNA) where: Base-Base interactions energy: -237.334 where: short stacking energy: -107.372 Base-Backbone interact. energy: -0.547 local terms energy: -111.099799 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -29.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -323.319856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.319856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.319856 (E_RNA) where: Base-Base interactions energy: -215.552 where: short stacking energy: -89.296 Base-Backbone interact. energy: -0.637 local terms energy: -107.130938 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -22.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -282.167540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.167540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.167540 (E_RNA) where: Base-Base interactions energy: -182.815 where: short stacking energy: -92.307 Base-Backbone interact. energy: -0.020 local terms energy: -99.332532 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -27.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -300.329052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.329052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.329052 (E_RNA) where: Base-Base interactions energy: -206.216 where: short stacking energy: -78.863 Base-Backbone interact. energy: 2.249 local terms energy: -96.361580 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -18.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -268.068415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.068415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.068415 (E_RNA) where: Base-Base interactions energy: -169.297 where: short stacking energy: -81.104 Base-Backbone interact. energy: -0.779 local terms energy: -97.992064 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -20.222 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: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -213.888303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.888303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.888303 (E_RNA) where: Base-Base interactions energy: -124.646 where: short stacking energy: -52.172 Base-Backbone interact. energy: -0.952 local terms energy: -88.290015 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -6.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -126.436561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.436561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.436561 (E_RNA) where: Base-Base interactions energy: -55.656 where: short stacking energy: -47.438 Base-Backbone interact. energy: -0.467 local terms energy: -70.314134 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -7.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -125.608602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.608602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.608602 (E_RNA) where: Base-Base interactions energy: -39.982 where: short stacking energy: -33.988 Base-Backbone interact. energy: -0.134 local terms energy: -85.492716 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -13.552 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: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -378.470484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.470484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.470484 (E_RNA) where: Base-Base interactions energy: -254.248 where: short stacking energy: -118.059 Base-Backbone interact. energy: -0.299 local terms energy: -123.922976 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -29.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -361.643928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.643928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.643928 (E_RNA) where: Base-Base interactions energy: -250.721 where: short stacking energy: -113.479 Base-Backbone interact. energy: 0.009 local terms energy: -110.931853 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -27.588 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: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -369.550808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.550808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.550808 (E_RNA) where: Base-Base interactions energy: -255.154 where: short stacking energy: -114.946 Base-Backbone interact. energy: -0.137 local terms energy: -114.259669 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -27.966 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: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -333.023989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.023989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.023989 (E_RNA) where: Base-Base interactions energy: -233.910 where: short stacking energy: -105.420 Base-Backbone interact. energy: 0.111 local terms energy: -99.224738 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -24.266 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: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -307.730858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.730858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.730858 (E_RNA) where: Base-Base interactions energy: -215.312 where: short stacking energy: -93.428 Base-Backbone interact. energy: -0.787 local terms energy: -91.631655 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -24.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -287.828107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.828107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.828107 (E_RNA) where: Base-Base interactions energy: -181.398 where: short stacking energy: -85.737 Base-Backbone interact. energy: -0.294 local terms energy: -106.135937 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -26.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -224.328010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.328010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.328010 (E_RNA) where: Base-Base interactions energy: -126.985 where: short stacking energy: -72.124 Base-Backbone interact. energy: -1.095 local terms energy: -96.248164 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -15.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -237.267324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.267324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.267324 (E_RNA) where: Base-Base interactions energy: -156.106 where: short stacking energy: -66.344 Base-Backbone interact. energy: -2.476 local terms energy: -78.684832 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -11.816 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -12.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -118.545871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.545871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.545871 (E_RNA) where: Base-Base interactions energy: -48.865 where: short stacking energy: -45.379 Base-Backbone interact. energy: -0.559 local terms energy: -69.122217 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -12.340 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -2.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -110.792954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.792954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.792954 (E_RNA) where: Base-Base interactions energy: -60.169 where: short stacking energy: -35.522 Base-Backbone interact. energy: -1.066 local terms energy: -49.558504 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -9.284 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: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -389.239865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.239865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.239865 (E_RNA) where: Base-Base interactions energy: -261.408 where: short stacking energy: -124.426 Base-Backbone interact. energy: -1.222 local terms energy: -126.609690 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -33.035 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: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -376.680277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.680277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.680277 (E_RNA) where: Base-Base interactions energy: -260.170 where: short stacking energy: -104.767 Base-Backbone interact. energy: 0.870 local terms energy: -117.379825 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -366.806448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.806448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.806448 (E_RNA) where: Base-Base interactions energy: -255.930 where: short stacking energy: -105.087 Base-Backbone interact. energy: -0.802 local terms energy: -110.074728 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -24.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -356.363049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.363049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.363049 (E_RNA) where: Base-Base interactions energy: -241.910 where: short stacking energy: -106.497 Base-Backbone interact. energy: -0.175 local terms energy: -114.278971 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -27.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -317.382158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.382158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.382158 (E_RNA) where: Base-Base interactions energy: -206.738 where: short stacking energy: -97.337 Base-Backbone interact. energy: -0.123 local terms energy: -110.520810 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -28.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -280.056223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.056223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.056223 (E_RNA) where: Base-Base interactions energy: -173.143 where: short stacking energy: -83.409 Base-Backbone interact. energy: -0.780 local terms energy: -106.132825 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -27.676 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: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -249.879545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.879545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.879545 (E_RNA) where: Base-Base interactions energy: -159.836 where: short stacking energy: -68.984 Base-Backbone interact. energy: -0.589 local terms energy: -89.455312 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -18.711 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: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -214.209465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.209465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.209465 (E_RNA) where: Base-Base interactions energy: -132.609 where: short stacking energy: -71.778 Base-Backbone interact. energy: -0.435 local terms energy: -81.165471 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -14.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -175.770108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.770108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.770108 (E_RNA) where: Base-Base interactions energy: -97.594 where: short stacking energy: -58.519 Base-Backbone interact. energy: -0.583 local terms energy: -77.593494 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: 1.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -110.942327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.942327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.942327 (E_RNA) where: Base-Base interactions energy: -57.419 where: short stacking energy: -26.229 Base-Backbone interact. energy: -0.100 local terms energy: -53.422748 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -13.583 flat angles P-C4'-P energy: -10.948 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: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -381.270931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.270931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.270931 (E_RNA) where: Base-Base interactions energy: -258.316 where: short stacking energy: -110.646 Base-Backbone interact. energy: -1.377 local terms energy: -121.577932 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -29.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -380.687141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.687141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.687141 (E_RNA) where: Base-Base interactions energy: -256.822 where: short stacking energy: -114.099 Base-Backbone interact. energy: -3.629 local terms energy: -120.236231 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -31.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -361.621510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.621510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.621510 (E_RNA) where: Base-Base interactions energy: -244.022 where: short stacking energy: -102.266 Base-Backbone interact. energy: -0.251 local terms energy: -117.348040 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -25.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -349.062387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.062387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.062387 (E_RNA) where: Base-Base interactions energy: -243.400 where: short stacking energy: -104.158 Base-Backbone interact. energy: -0.406 local terms energy: -105.256502 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -24.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -321.343487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.343487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.343487 (E_RNA) where: Base-Base interactions energy: -222.626 where: short stacking energy: -100.380 Base-Backbone interact. energy: -0.359 local terms energy: -98.358739 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -25.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -272.919458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.919458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.919458 (E_RNA) where: Base-Base interactions energy: -166.809 where: short stacking energy: -79.754 Base-Backbone interact. energy: 0.081 local terms energy: -106.191796 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -26.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -228.500726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.500726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.500726 (E_RNA) where: Base-Base interactions energy: -146.791 where: short stacking energy: -57.778 Base-Backbone interact. energy: -0.551 local terms energy: -81.159382 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -6.002 tors. eta vs tors. theta energy: -12.150 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: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -243.109345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.109345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.109345 (E_RNA) where: Base-Base interactions energy: -150.915 where: short stacking energy: -68.564 Base-Backbone interact. energy: -0.748 local terms energy: -91.446336 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -9.790 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: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -151.554707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.554707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.554707 (E_RNA) where: Base-Base interactions energy: -81.062 where: short stacking energy: -40.816 Base-Backbone interact. energy: -0.213 local terms energy: -70.280192 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: 1.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -113.228283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.228283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.228283 (E_RNA) where: Base-Base interactions energy: -41.889 where: short stacking energy: -36.846 Base-Backbone interact. energy: 5.067 local terms energy: -76.406647 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -11.880 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -5.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -377.626752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.626752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.626752 (E_RNA) where: Base-Base interactions energy: -256.306 where: short stacking energy: -117.578 Base-Backbone interact. energy: -0.395 local terms energy: -120.925299 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -33.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -378.574168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.574168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.574168 (E_RNA) where: Base-Base interactions energy: -258.058 where: short stacking energy: -99.804 Base-Backbone interact. energy: -0.598 local terms energy: -119.917684 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -28.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -368.397560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.397560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.397560 (E_RNA) where: Base-Base interactions energy: -256.244 where: short stacking energy: -114.961 Base-Backbone interact. energy: 0.639 local terms energy: -112.792548 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -28.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -339.887464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.887464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.887464 (E_RNA) where: Base-Base interactions energy: -229.497 where: short stacking energy: -103.426 Base-Backbone interact. energy: -0.233 local terms energy: -110.157279 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -26.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -309.021346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.021346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.021346 (E_RNA) where: Base-Base interactions energy: -215.663 where: short stacking energy: -108.425 Base-Backbone interact. energy: 1.822 local terms energy: -95.180509 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -21.265 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: 67 Temperature: 1.150000 Total energy: -253.255202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.255202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.255202 (E_RNA) where: Base-Base interactions energy: -160.089 where: short stacking energy: -77.121 Base-Backbone interact. energy: -0.195 local terms energy: -92.971404 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -12.847 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: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -263.490536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.490536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.490536 (E_RNA) where: Base-Base interactions energy: -161.677 where: short stacking energy: -84.933 Base-Backbone interact. energy: -0.112 local terms energy: -101.702058 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -21.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -263.139685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.139685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.139685 (E_RNA) where: Base-Base interactions energy: -171.987 where: short stacking energy: -82.442 Base-Backbone interact. energy: -0.205 local terms energy: -90.947939 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -14.864 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: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -181.574129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.574129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.574129 (E_RNA) where: Base-Base interactions energy: -92.924 where: short stacking energy: -51.760 Base-Backbone interact. energy: 0.641 local terms energy: -89.291216 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -10.141 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: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -107.405960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.405960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.405960 (E_RNA) where: Base-Base interactions energy: -42.043 where: short stacking energy: -29.121 Base-Backbone interact. energy: -0.754 local terms energy: -64.608956 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -3.639 tors. eta vs tors. theta energy: -7.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -403.069985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.069985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.069985 (E_RNA) where: Base-Base interactions energy: -278.353 where: short stacking energy: -117.429 Base-Backbone interact. energy: -0.529 local terms energy: -124.187805 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -34.135 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: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -384.852611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.852611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.852611 (E_RNA) where: Base-Base interactions energy: -260.356 where: short stacking energy: -119.945 Base-Backbone interact. energy: -0.089 local terms energy: -124.407800 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -33.636 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: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -366.290742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.290742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.290742 (E_RNA) where: Base-Base interactions energy: -254.632 where: short stacking energy: -107.054 Base-Backbone interact. energy: -0.267 local terms energy: -111.391879 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -25.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -364.491401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.491401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.491401 (E_RNA) where: Base-Base interactions energy: -257.538 where: short stacking energy: -107.279 Base-Backbone interact. energy: 0.344 local terms energy: -107.297294 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -30.464 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: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -261.833515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.833515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.833515 (E_RNA) where: Base-Base interactions energy: -163.799 where: short stacking energy: -80.552 Base-Backbone interact. energy: -0.229 local terms energy: -97.805130 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -19.242 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: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -312.692740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.692740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.692740 (E_RNA) where: Base-Base interactions energy: -213.563 where: short stacking energy: -92.635 Base-Backbone interact. energy: -0.602 local terms energy: -98.527308 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -26.751 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: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -266.836649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.836649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.836649 (E_RNA) where: Base-Base interactions energy: -176.560 where: short stacking energy: -78.896 Base-Backbone interact. energy: -0.049 local terms energy: -90.227335 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -15.321 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: 68 Temperature: 1.250000 Total energy: -238.931587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.931587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.931587 (E_RNA) where: Base-Base interactions energy: -151.502 where: short stacking energy: -76.387 Base-Backbone interact. energy: -0.182 local terms energy: -87.247395 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -21.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -243.958985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.958985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.958985 (E_RNA) where: Base-Base interactions energy: -164.136 where: short stacking energy: -64.307 Base-Backbone interact. energy: 1.601 local terms energy: -81.424259 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -8.995 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: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -109.505634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.505634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.505634 (E_RNA) where: Base-Base interactions energy: -37.153 where: short stacking energy: -31.730 Base-Backbone interact. energy: -0.455 local terms energy: -71.898154 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: 2.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -395.339881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.339881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.339881 (E_RNA) where: Base-Base interactions energy: -278.478 where: short stacking energy: -114.816 Base-Backbone interact. energy: -0.490 local terms energy: -116.372543 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -29.999 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: 69 Temperature: 0.950000 Total energy: -373.914278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.914278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.914278 (E_RNA) where: Base-Base interactions energy: -255.689 where: short stacking energy: -111.233 Base-Backbone interact. energy: -0.694 local terms energy: -117.531475 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -27.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -356.779580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.779580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.779580 (E_RNA) where: Base-Base interactions energy: -246.027 where: short stacking energy: -111.654 Base-Backbone interact. energy: -0.337 local terms energy: -110.416211 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -26.473 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: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -360.015074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.015074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.015074 (E_RNA) where: Base-Base interactions energy: -250.881 where: short stacking energy: -102.112 Base-Backbone interact. energy: -0.417 local terms energy: -108.717629 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -25.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -282.345544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.345544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.345544 (E_RNA) where: Base-Base interactions energy: -184.889 where: short stacking energy: -84.406 Base-Backbone interact. energy: 0.119 local terms energy: -97.574639 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -18.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -321.175914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.175914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.175914 (E_RNA) where: Base-Base interactions energy: -211.378 where: short stacking energy: -93.578 Base-Backbone interact. energy: -0.472 local terms energy: -109.325911 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -30.513 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: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -284.676174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.676174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.676174 (E_RNA) where: Base-Base interactions energy: -200.932 where: short stacking energy: -79.018 Base-Backbone interact. energy: -0.542 local terms energy: -83.202499 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -7.356 tors. eta vs tors. theta energy: -9.638 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: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -282.947776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.947776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.947776 (E_RNA) where: Base-Base interactions energy: -188.532 where: short stacking energy: -81.001 Base-Backbone interact. energy: -1.027 local terms energy: -93.388836 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -14.595 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: 69 Temperature: 1.300000 Total energy: -175.386330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.386330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.386330 (E_RNA) where: Base-Base interactions energy: -102.688 where: short stacking energy: -52.631 Base-Backbone interact. energy: 1.000 local terms energy: -73.697843 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -2.963 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: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -114.310898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.310898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.310898 (E_RNA) where: Base-Base interactions energy: -40.528 where: short stacking energy: -40.539 Base-Backbone interact. energy: -0.126 local terms energy: -73.657288 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -4.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -397.212471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.212471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.212471 (E_RNA) where: Base-Base interactions energy: -277.219 where: short stacking energy: -119.759 Base-Backbone interact. energy: -0.912 local terms energy: -119.081151 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -33.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -357.605272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.605272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.605272 (E_RNA) where: Base-Base interactions energy: -252.203 where: short stacking energy: -101.018 Base-Backbone interact. energy: -0.643 local terms energy: -104.758734 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -25.644 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: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -358.372370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.372370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.372370 (E_RNA) where: Base-Base interactions energy: -249.265 where: short stacking energy: -101.309 Base-Backbone interact. energy: 1.153 local terms energy: -110.261196 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -24.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -339.707535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.707535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.707535 (E_RNA) where: Base-Base interactions energy: -230.967 where: short stacking energy: -99.395 Base-Backbone interact. energy: -0.978 local terms energy: -107.761787 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -15.745 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: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -318.385243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.385243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.385243 (E_RNA) where: Base-Base interactions energy: -213.807 where: short stacking energy: -94.935 Base-Backbone interact. energy: -0.324 local terms energy: -104.253937 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -22.748 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: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -271.518445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.518445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.518445 (E_RNA) where: Base-Base interactions energy: -183.962 where: short stacking energy: -81.519 Base-Backbone interact. energy: -0.626 local terms energy: -86.929887 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -17.878 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: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -285.520021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.520021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.520021 (E_RNA) where: Base-Base interactions energy: -196.518 where: short stacking energy: -89.541 Base-Backbone interact. energy: -0.015 local terms energy: -88.986604 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -20.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -321.593958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.593958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.593958 (E_RNA) where: Base-Base interactions energy: -217.066 where: short stacking energy: -98.280 Base-Backbone interact. energy: -0.597 local terms energy: -103.930710 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -27.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -171.947729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.947729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.947729 (E_RNA) where: Base-Base interactions energy: -92.625 where: short stacking energy: -54.893 Base-Backbone interact. energy: -0.058 local terms energy: -79.264443 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -15.701 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: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -108.010315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.010315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.010315 (E_RNA) where: Base-Base interactions energy: -41.722 where: short stacking energy: -34.606 Base-Backbone interact. energy: -0.231 local terms energy: -66.057049 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -8.422 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: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -395.632920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.632920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.632920 (E_RNA) where: Base-Base interactions energy: -284.129 where: short stacking energy: -107.903 Base-Backbone interact. energy: -0.562 local terms energy: -110.941755 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -29.618 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: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -361.431074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.431074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.431074 (E_RNA) where: Base-Base interactions energy: -243.624 where: short stacking energy: -102.720 Base-Backbone interact. energy: -0.485 local terms energy: -117.322111 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -24.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -352.660313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.660313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.660313 (E_RNA) where: Base-Base interactions energy: -245.910 where: short stacking energy: -98.265 Base-Backbone interact. energy: 0.827 local terms energy: -107.577762 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -25.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -345.672250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.672250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.672250 (E_RNA) where: Base-Base interactions energy: -232.840 where: short stacking energy: -109.680 Base-Backbone interact. energy: 0.793 local terms energy: -113.625370 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -31.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -325.155824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.155824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.155824 (E_RNA) where: Base-Base interactions energy: -224.353 where: short stacking energy: -105.942 Base-Backbone interact. energy: 0.399 local terms energy: -101.201621 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -21.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -312.814952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.814952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.814952 (E_RNA) where: Base-Base interactions energy: -204.147 where: short stacking energy: -92.504 Base-Backbone interact. energy: -0.200 local terms energy: -108.468672 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -31.683 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: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -243.873309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.873309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.873309 (E_RNA) where: Base-Base interactions energy: -151.467 where: short stacking energy: -61.209 Base-Backbone interact. energy: 0.317 local terms energy: -92.724004 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -10.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -317.588942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.588942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.588942 (E_RNA) where: Base-Base interactions energy: -214.497 where: short stacking energy: -98.544 Base-Backbone interact. energy: -0.158 local terms energy: -102.934523 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -24.146 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: 71 Temperature: 1.300000 Total energy: -192.519744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.519744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.519744 (E_RNA) where: Base-Base interactions energy: -103.931 where: short stacking energy: -53.536 Base-Backbone interact. energy: -0.460 local terms energy: -88.129139 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -4.634 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: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -107.120557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.120557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.120557 (E_RNA) where: Base-Base interactions energy: -40.503 where: short stacking energy: -40.503 Base-Backbone interact. energy: -0.642 local terms energy: -65.975224 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: 2.201 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: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -367.052797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.052797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.052797 (E_RNA) where: Base-Base interactions energy: -252.734 where: short stacking energy: -110.017 Base-Backbone interact. energy: -0.141 local terms energy: -114.177145 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -25.668 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: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -370.088432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.088432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.088432 (E_RNA) where: Base-Base interactions energy: -259.861 where: short stacking energy: -103.382 Base-Backbone interact. energy: -0.733 local terms energy: -109.493692 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -25.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -366.903426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.903426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.903426 (E_RNA) where: Base-Base interactions energy: -246.534 where: short stacking energy: -117.183 Base-Backbone interact. energy: -0.931 local terms energy: -119.438146 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -33.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -350.054546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.054546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.054546 (E_RNA) where: Base-Base interactions energy: -237.534 where: short stacking energy: -90.542 Base-Backbone interact. energy: -0.382 local terms energy: -112.139198 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -26.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -324.121536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.121536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.121536 (E_RNA) where: Base-Base interactions energy: -204.153 where: short stacking energy: -96.975 Base-Backbone interact. energy: -1.186 local terms energy: -118.782367 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -29.441 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: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -312.356077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.356077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.356077 (E_RNA) where: Base-Base interactions energy: -212.940 where: short stacking energy: -86.994 Base-Backbone interact. energy: -1.803 local terms energy: -97.613130 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -20.688 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: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -349.242031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.242031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.242031 (E_RNA) where: Base-Base interactions energy: -235.142 where: short stacking energy: -101.392 Base-Backbone interact. energy: -0.509 local terms energy: -113.590494 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -24.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -240.149677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.149677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.149677 (E_RNA) where: Base-Base interactions energy: -165.150 where: short stacking energy: -63.517 Base-Backbone interact. energy: -1.251 local terms energy: -73.748646 where: bonds (distance) C4'-P energy: -8.323 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -13.962 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: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -155.450346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.450346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.450346 (E_RNA) where: Base-Base interactions energy: -76.418 where: short stacking energy: -48.319 Base-Backbone interact. energy: 0.877 local terms energy: -79.909361 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -5.078 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: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -106.575939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.575939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.575939 (E_RNA) where: Base-Base interactions energy: -32.181 where: short stacking energy: -31.036 Base-Backbone interact. energy: -0.199 local terms energy: -74.196477 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -360.947753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.947753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.947753 (E_RNA) where: Base-Base interactions energy: -249.002 where: short stacking energy: -107.194 Base-Backbone interact. energy: 0.751 local terms energy: -112.697232 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -25.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -382.664834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.664834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.664834 (E_RNA) where: Base-Base interactions energy: -261.040 where: short stacking energy: -122.792 Base-Backbone interact. energy: -0.099 local terms energy: -121.525610 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -32.452 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: 73 Temperature: 1.000000 Total energy: -370.797192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.797192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.797192 (E_RNA) where: Base-Base interactions energy: -252.771 where: short stacking energy: -100.725 Base-Backbone interact. energy: -0.635 local terms energy: -117.390824 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -29.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -353.095356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.095356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.095356 (E_RNA) where: Base-Base interactions energy: -240.416 where: short stacking energy: -106.339 Base-Backbone interact. energy: -0.557 local terms energy: -112.122360 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -29.564 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: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -307.227959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.227959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.227959 (E_RNA) where: Base-Base interactions energy: -198.716 where: short stacking energy: -94.683 Base-Backbone interact. energy: -0.621 local terms energy: -107.890166 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -25.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -335.374159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.374159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.374159 (E_RNA) where: Base-Base interactions energy: -231.559 where: short stacking energy: -101.020 Base-Backbone interact. energy: -0.600 local terms energy: -103.214851 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -25.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -314.458331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.458331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.458331 (E_RNA) where: Base-Base interactions energy: -207.017 where: short stacking energy: -85.804 Base-Backbone interact. energy: -0.404 local terms energy: -107.037197 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -238.850615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.850615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.850615 (E_RNA) where: Base-Base interactions energy: -165.035 where: short stacking energy: -65.781 Base-Backbone interact. energy: -0.548 local terms energy: -73.267878 where: bonds (distance) C4'-P energy: -12.144 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -10.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -156.093451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.093451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.093451 (E_RNA) where: Base-Base interactions energy: -69.618 where: short stacking energy: -44.134 Base-Backbone interact. energy: -0.300 local terms energy: -86.175723 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -15.724 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: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -117.934216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.934216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.934216 (E_RNA) where: Base-Base interactions energy: -34.157 where: short stacking energy: -34.157 Base-Backbone interact. energy: 0.044 local terms energy: -83.821528 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -16.150 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: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -388.552258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.552258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.552258 (E_RNA) where: Base-Base interactions energy: -268.016 where: short stacking energy: -123.382 Base-Backbone interact. energy: -0.137 local terms energy: -120.399093 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -32.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -376.974719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.974719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.974719 (E_RNA) where: Base-Base interactions energy: -265.352 where: short stacking energy: -117.256 Base-Backbone interact. energy: -0.737 local terms energy: -110.886331 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -26.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -385.503293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.503293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.503293 (E_RNA) where: Base-Base interactions energy: -257.653 where: short stacking energy: -115.747 Base-Backbone interact. energy: -0.251 local terms energy: -127.598716 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -33.177 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: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -335.858655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.858655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.858655 (E_RNA) where: Base-Base interactions energy: -232.479 where: short stacking energy: -97.910 Base-Backbone interact. energy: -0.347 local terms energy: -103.032584 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -23.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -338.276323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.276323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.276323 (E_RNA) where: Base-Base interactions energy: -235.052 where: short stacking energy: -107.735 Base-Backbone interact. energy: 0.815 local terms energy: -104.039109 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -24.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -307.998660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.998660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.998660 (E_RNA) where: Base-Base interactions energy: -194.472 where: short stacking energy: -89.303 Base-Backbone interact. energy: -0.027 local terms energy: -113.500342 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -26.441 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: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -323.932343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.932343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.932343 (E_RNA) where: Base-Base interactions energy: -221.134 where: short stacking energy: -100.395 Base-Backbone interact. energy: 0.108 local terms energy: -102.907061 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -23.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -227.622308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.622308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.622308 (E_RNA) where: Base-Base interactions energy: -132.739 where: short stacking energy: -57.810 Base-Backbone interact. energy: -0.903 local terms energy: -93.980179 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -10.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -131.341198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.341198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.341198 (E_RNA) where: Base-Base interactions energy: -63.334 where: short stacking energy: -44.898 Base-Backbone interact. energy: -0.897 local terms energy: -67.109994 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -2.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -121.263515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.263515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.263515 (E_RNA) where: Base-Base interactions energy: -43.538 where: short stacking energy: -38.090 Base-Backbone interact. energy: -0.115 local terms energy: -77.610589 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -1.115 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: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -389.981625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.981625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.981625 (E_RNA) where: Base-Base interactions energy: -268.215 where: short stacking energy: -121.392 Base-Backbone interact. energy: -0.295 local terms energy: -121.471079 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -33.095 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: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -393.322833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.322833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.322833 (E_RNA) where: Base-Base interactions energy: -273.302 where: short stacking energy: -115.558 Base-Backbone interact. energy: -0.721 local terms energy: -119.300476 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -361.243427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.243427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.243427 (E_RNA) where: Base-Base interactions energy: -250.533 where: short stacking energy: -110.216 Base-Backbone interact. energy: -0.321 local terms energy: -110.390041 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -26.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -347.329336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.329336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.329336 (E_RNA) where: Base-Base interactions energy: -239.798 where: short stacking energy: -113.881 Base-Backbone interact. energy: -0.063 local terms energy: -107.467981 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -25.054 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: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -334.384420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.384420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.384420 (E_RNA) where: Base-Base interactions energy: -227.817 where: short stacking energy: -103.823 Base-Backbone interact. energy: -0.707 local terms energy: -105.860555 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -22.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -349.626283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.626283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.626283 (E_RNA) where: Base-Base interactions energy: -239.944 where: short stacking energy: -103.085 Base-Backbone interact. energy: -0.203 local terms energy: -109.479126 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -27.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -296.944667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.944667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.944667 (E_RNA) where: Base-Base interactions energy: -195.250 where: short stacking energy: -88.385 Base-Backbone interact. energy: -0.361 local terms energy: -101.334324 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -22.495 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: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -212.854904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.854904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.854904 (E_RNA) where: Base-Base interactions energy: -126.320 where: short stacking energy: -64.192 Base-Backbone interact. energy: -0.314 local terms energy: -86.221478 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -10.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -121.094807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.094807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.094807 (E_RNA) where: Base-Base interactions energy: -57.123 where: short stacking energy: -34.578 Base-Backbone interact. energy: -0.104 local terms energy: -63.867489 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: 1.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -121.877978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.877978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.877978 (E_RNA) where: Base-Base interactions energy: -48.393 where: short stacking energy: -43.101 Base-Backbone interact. energy: -0.276 local terms energy: -73.209064 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -4.661 tors. eta vs tors. theta energy: -7.909 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: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -393.543559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.543559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.543559 (E_RNA) where: Base-Base interactions energy: -267.132 where: short stacking energy: -104.160 Base-Backbone interact. energy: -0.955 local terms energy: -125.457398 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -29.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -384.096081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.096081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.096081 (E_RNA) where: Base-Base interactions energy: -256.243 where: short stacking energy: -119.198 Base-Backbone interact. energy: -0.215 local terms energy: -127.638279 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -31.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -355.135119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.135119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.135119 (E_RNA) where: Base-Base interactions energy: -240.427 where: short stacking energy: -109.425 Base-Backbone interact. energy: -0.447 local terms energy: -114.261057 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -30.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -361.657249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.657249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.657249 (E_RNA) where: Base-Base interactions energy: -248.001 where: short stacking energy: -101.690 Base-Backbone interact. energy: -0.181 local terms energy: -113.475898 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -25.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -352.055637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.055637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.055637 (E_RNA) where: Base-Base interactions energy: -238.535 where: short stacking energy: -112.977 Base-Backbone interact. energy: -0.671 local terms energy: -112.849867 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -329.262607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.262607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.262607 (E_RNA) where: Base-Base interactions energy: -247.785 where: short stacking energy: -99.590 Base-Backbone interact. energy: -0.138 local terms energy: -81.339954 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -15.203 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: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -294.882175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.882175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.882175 (E_RNA) where: Base-Base interactions energy: -198.194 where: short stacking energy: -90.972 Base-Backbone interact. energy: -0.247 local terms energy: -96.441200 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -19.558 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: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -200.010557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.010557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.010557 (E_RNA) where: Base-Base interactions energy: -121.701 where: short stacking energy: -59.311 Base-Backbone interact. energy: -0.380 local terms energy: -77.929506 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -3.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -117.064915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.064915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.064915 (E_RNA) where: Base-Base interactions energy: -49.601 where: short stacking energy: -46.047 Base-Backbone interact. energy: -0.175 local terms energy: -67.288759 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -4.797 tors. eta vs tors. theta energy: -6.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -108.346365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.346365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.346365 (E_RNA) where: Base-Base interactions energy: -41.653 where: short stacking energy: -38.686 Base-Backbone interact. energy: -0.117 local terms energy: -66.576409 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -6.130 tors. eta vs tors. theta energy: 2.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -389.347584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.347584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.347584 (E_RNA) where: Base-Base interactions energy: -266.088 where: short stacking energy: -108.709 Base-Backbone interact. energy: -0.836 local terms energy: -122.424028 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -33.084 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: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -366.443280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.443280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.443280 (E_RNA) where: Base-Base interactions energy: -251.891 where: short stacking energy: -114.013 Base-Backbone interact. energy: -0.055 local terms energy: -114.497229 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -29.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -351.579544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.579544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.579544 (E_RNA) where: Base-Base interactions energy: -240.542 where: short stacking energy: -106.060 Base-Backbone interact. energy: -0.253 local terms energy: -110.784051 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -28.188 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: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -365.456674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.456674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.456674 (E_RNA) where: Base-Base interactions energy: -244.116 where: short stacking energy: -119.315 Base-Backbone interact. energy: -0.008 local terms energy: -121.332252 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -34.533 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: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -352.388437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.388437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.388437 (E_RNA) where: Base-Base interactions energy: -245.627 where: short stacking energy: -109.005 Base-Backbone interact. energy: -0.206 local terms energy: -106.555286 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -26.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -341.953613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.953613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.953613 (E_RNA) where: Base-Base interactions energy: -237.997 where: short stacking energy: -96.543 Base-Backbone interact. energy: 0.837 local terms energy: -104.793121 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -22.805 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: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -275.050551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.050551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.050551 (E_RNA) where: Base-Base interactions energy: -165.289 where: short stacking energy: -88.379 Base-Backbone interact. energy: -0.737 local terms energy: -109.023889 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -22.761 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: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -138.931503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.931503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.931503 (E_RNA) where: Base-Base interactions energy: -57.510 where: short stacking energy: -44.120 Base-Backbone interact. energy: -0.290 local terms energy: -81.132051 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -6.078 tors. eta vs tors. theta energy: -6.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -174.731993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.731993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.731993 (E_RNA) where: Base-Base interactions energy: -95.531 where: short stacking energy: -59.407 Base-Backbone interact. energy: 0.232 local terms energy: -79.432867 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -10.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -117.103335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.103335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.103335 (E_RNA) where: Base-Base interactions energy: -36.635 where: short stacking energy: -36.132 Base-Backbone interact. energy: 0.095 local terms energy: -80.563399 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -6.200 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: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -397.782727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.782727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.782727 (E_RNA) where: Base-Base interactions energy: -281.726 where: short stacking energy: -107.996 Base-Backbone interact. energy: -0.688 local terms energy: -115.369376 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -29.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -383.067853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.067853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.067853 (E_RNA) where: Base-Base interactions energy: -249.369 where: short stacking energy: -116.981 Base-Backbone interact. energy: -0.665 local terms energy: -133.033599 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -39.811 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: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -362.703225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.703225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.703225 (E_RNA) where: Base-Base interactions energy: -248.003 where: short stacking energy: -113.181 Base-Backbone interact. energy: -0.010 local terms energy: -114.691038 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -30.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -346.290609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.290609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.290609 (E_RNA) where: Base-Base interactions energy: -223.713 where: short stacking energy: -98.987 Base-Backbone interact. energy: -0.268 local terms energy: -122.309610 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -30.326 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: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -343.796422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.796422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.796422 (E_RNA) where: Base-Base interactions energy: -243.697 where: short stacking energy: -104.273 Base-Backbone interact. energy: 4.661 local terms energy: -104.760362 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -28.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -323.166019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.166019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.166019 (E_RNA) where: Base-Base interactions energy: -227.259 where: short stacking energy: -88.708 Base-Backbone interact. energy: -0.400 local terms energy: -95.506970 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -21.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -273.104463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.104463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.104463 (E_RNA) where: Base-Base interactions energy: -180.457 where: short stacking energy: -84.748 Base-Backbone interact. energy: 0.043 local terms energy: -92.689590 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -14.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -132.475436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.475436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.475436 (E_RNA) where: Base-Base interactions energy: -57.112 where: short stacking energy: -46.684 Base-Backbone interact. energy: -0.125 local terms energy: -75.238440 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -4.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -106.591213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.591213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.591213 (E_RNA) where: Base-Base interactions energy: -43.068 where: short stacking energy: -42.284 Base-Backbone interact. energy: 0.239 local terms energy: -63.762857 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: 2.397 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: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -162.919486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.919486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.919486 (E_RNA) where: Base-Base interactions energy: -90.868 where: short stacking energy: -49.237 Base-Backbone interact. energy: -0.392 local terms energy: -71.658610 where: bonds (distance) C4'-P energy: -10.495 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -4.475 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: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -393.426597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.426597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.426597 (E_RNA) where: Base-Base interactions energy: -263.838 where: short stacking energy: -119.686 Base-Backbone interact. energy: -0.881 local terms energy: -128.707776 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -28.621 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: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -377.059413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.059413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.059413 (E_RNA) where: Base-Base interactions energy: -255.488 where: short stacking energy: -125.037 Base-Backbone interact. energy: -0.007 local terms energy: -121.564094 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -31.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -353.940310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.940310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.940310 (E_RNA) where: Base-Base interactions energy: -242.123 where: short stacking energy: -108.217 Base-Backbone interact. energy: -0.240 local terms energy: -111.576386 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -30.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -347.577169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.577169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.577169 (E_RNA) where: Base-Base interactions energy: -240.593 where: short stacking energy: -95.334 Base-Backbone interact. energy: -0.248 local terms energy: -106.736682 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -17.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -332.559408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.559408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.559408 (E_RNA) where: Base-Base interactions energy: -228.571 where: short stacking energy: -105.036 Base-Backbone interact. energy: -0.103 local terms energy: -103.886397 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -26.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -294.738989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.738989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.738989 (E_RNA) where: Base-Base interactions energy: -207.445 where: short stacking energy: -80.158 Base-Backbone interact. energy: -0.334 local terms energy: -86.959973 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -14.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -313.753099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.753099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.753099 (E_RNA) where: Base-Base interactions energy: -217.674 where: short stacking energy: -79.131 Base-Backbone interact. energy: -0.292 local terms energy: -95.786862 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -15.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -135.964096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.964096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.964096 (E_RNA) where: Base-Base interactions energy: -60.557 where: short stacking energy: -44.010 Base-Backbone interact. energy: -1.117 local terms energy: -74.289999 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -3.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -113.202760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.202760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.202760 (E_RNA) where: Base-Base interactions energy: -42.634 where: short stacking energy: -37.580 Base-Backbone interact. energy: 0.763 local terms energy: -71.331966 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -7.141 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: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -189.347665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.347665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.347665 (E_RNA) where: Base-Base interactions energy: -118.384 where: short stacking energy: -67.964 Base-Backbone interact. energy: -0.484 local terms energy: -70.479413 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -10.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -377.744885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.744885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.744885 (E_RNA) where: Base-Base interactions energy: -254.927 where: short stacking energy: -120.069 Base-Backbone interact. energy: -0.288 local terms energy: -122.529214 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -374.351017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.351017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.351017 (E_RNA) where: Base-Base interactions energy: -252.427 where: short stacking energy: -96.449 Base-Backbone interact. energy: -1.132 local terms energy: -120.792795 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -30.359 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: 80 Temperature: 1.000000 Total energy: -369.990502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.990502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.990502 (E_RNA) where: Base-Base interactions energy: -258.827 where: short stacking energy: -114.157 Base-Backbone interact. energy: -0.135 local terms energy: -111.028573 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -27.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -355.758512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.758512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.758512 (E_RNA) where: Base-Base interactions energy: -241.949 where: short stacking energy: -115.156 Base-Backbone interact. energy: -0.067 local terms energy: -113.742580 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -33.465 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: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -320.202194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.202194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.202194 (E_RNA) where: Base-Base interactions energy: -214.024 where: short stacking energy: -95.740 Base-Backbone interact. energy: -0.208 local terms energy: -105.970301 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -22.905 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: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -325.957778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.957778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.957778 (E_RNA) where: Base-Base interactions energy: -223.160 where: short stacking energy: -96.391 Base-Backbone interact. energy: -0.240 local terms energy: -102.557730 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -26.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -301.168577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.168577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.168577 (E_RNA) where: Base-Base interactions energy: -208.873 where: short stacking energy: -81.469 Base-Backbone interact. energy: -0.592 local terms energy: -91.703426 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -16.245 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: 80 Temperature: 1.250000 Total energy: -136.129763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.129763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.129763 (E_RNA) where: Base-Base interactions energy: -60.179 where: short stacking energy: -45.716 Base-Backbone interact. energy: -1.505 local terms energy: -74.446190 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -3.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -164.263975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.263975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.263975 (E_RNA) where: Base-Base interactions energy: -96.182 where: short stacking energy: -53.716 Base-Backbone interact. energy: -0.666 local terms energy: -67.416119 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -8.443 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -5.469 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: 80 Temperature: 1.350000 Total energy: -134.297723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.297723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.297723 (E_RNA) where: Base-Base interactions energy: -62.380 where: short stacking energy: -42.466 Base-Backbone interact. energy: -0.159 local terms energy: -71.758800 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -2.367 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: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -392.735153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.735153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.735153 (E_RNA) where: Base-Base interactions energy: -264.871 where: short stacking energy: -125.672 Base-Backbone interact. energy: -0.002 local terms energy: -127.861693 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -32.833 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: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -371.447616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.447616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.447616 (E_RNA) where: Base-Base interactions energy: -254.212 where: short stacking energy: -113.333 Base-Backbone interact. energy: -1.291 local terms energy: -115.945455 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -28.380 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: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -365.774603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.774603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.774603 (E_RNA) where: Base-Base interactions energy: -247.654 where: short stacking energy: -96.928 Base-Backbone interact. energy: -1.208 local terms energy: -116.912979 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -25.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -352.731568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.731568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.731568 (E_RNA) where: Base-Base interactions energy: -239.914 where: short stacking energy: -109.059 Base-Backbone interact. energy: 0.144 local terms energy: -112.961815 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -27.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -343.516102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.516102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.516102 (E_RNA) where: Base-Base interactions energy: -225.482 where: short stacking energy: -102.550 Base-Backbone interact. energy: -0.463 local terms energy: -117.571135 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -26.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -321.124960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.124960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.124960 (E_RNA) where: Base-Base interactions energy: -222.818 where: short stacking energy: -90.307 Base-Backbone interact. energy: -0.397 local terms energy: -97.909811 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -20.106 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: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -327.949652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.949652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.949652 (E_RNA) where: Base-Base interactions energy: -217.792 where: short stacking energy: -96.009 Base-Backbone interact. energy: -1.165 local terms energy: -108.992160 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -23.063 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: 81 Temperature: 1.250000 Total energy: -179.899410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.899410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.899410 (E_RNA) where: Base-Base interactions energy: -95.962 where: short stacking energy: -52.074 Base-Backbone interact. energy: -0.940 local terms energy: -82.996586 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -7.928 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: 81 Temperature: 1.300000 Total energy: -121.544680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.544680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.544680 (E_RNA) where: Base-Base interactions energy: -52.922 where: short stacking energy: -42.968 Base-Backbone interact. energy: -0.547 local terms energy: -68.075108 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: -0.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -108.105604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.105604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.105604 (E_RNA) where: Base-Base interactions energy: -37.193 where: short stacking energy: -31.909 Base-Backbone interact. energy: -1.262 local terms energy: -69.650717 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -8.026 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: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -390.300686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.300686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.300686 (E_RNA) where: Base-Base interactions energy: -269.525 where: short stacking energy: -116.259 Base-Backbone interact. energy: -1.552 local terms energy: -119.223870 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -28.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -387.107891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.107891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.107891 (E_RNA) where: Base-Base interactions energy: -259.877 where: short stacking energy: -121.662 Base-Backbone interact. energy: -0.018 local terms energy: -127.213489 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -30.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -354.314250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.314250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.314250 (E_RNA) where: Base-Base interactions energy: -239.933 where: short stacking energy: -103.720 Base-Backbone interact. energy: -0.724 local terms energy: -113.657703 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -358.231453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.231453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.231453 (E_RNA) where: Base-Base interactions energy: -245.952 where: short stacking energy: -101.225 Base-Backbone interact. energy: -0.539 local terms energy: -111.740342 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -345.222637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.222637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.222637 (E_RNA) where: Base-Base interactions energy: -242.060 where: short stacking energy: -105.690 Base-Backbone interact. energy: -0.113 local terms energy: -103.050311 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -26.034 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: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -320.319018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.319018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.319018 (E_RNA) where: Base-Base interactions energy: -213.514 where: short stacking energy: -94.487 Base-Backbone interact. energy: -0.111 local terms energy: -106.694246 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -25.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -294.134768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.134768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.134768 (E_RNA) where: Base-Base interactions energy: -204.181 where: short stacking energy: -76.485 Base-Backbone interact. energy: -0.729 local terms energy: -89.224618 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -14.949 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: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -222.615165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.615165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.615165 (E_RNA) where: Base-Base interactions energy: -144.157 where: short stacking energy: -64.045 Base-Backbone interact. energy: -1.001 local terms energy: -77.456407 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -6.582 tors. eta vs tors. theta energy: -15.067 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: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -150.565834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.565834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.565834 (E_RNA) where: Base-Base interactions energy: -69.784 where: short stacking energy: -38.122 Base-Backbone interact. energy: -0.120 local terms energy: -80.662170 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -4.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -104.837723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.837723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.837723 (E_RNA) where: Base-Base interactions energy: -38.648 where: short stacking energy: -34.428 Base-Backbone interact. energy: -0.584 local terms energy: -65.605150 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: 2.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -380.048161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.048161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.048161 (E_RNA) where: Base-Base interactions energy: -261.599 where: short stacking energy: -119.331 Base-Backbone interact. energy: -0.195 local terms energy: -118.254729 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -30.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -375.666521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.666521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.666521 (E_RNA) where: Base-Base interactions energy: -256.392 where: short stacking energy: -124.483 Base-Backbone interact. energy: -0.255 local terms energy: -119.020418 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -31.253 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: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -358.996747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.996747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.996747 (E_RNA) where: Base-Base interactions energy: -240.781 where: short stacking energy: -110.465 Base-Backbone interact. energy: -0.549 local terms energy: -117.666301 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -26.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -348.624699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.624699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.624699 (E_RNA) where: Base-Base interactions energy: -251.677 where: short stacking energy: -103.853 Base-Backbone interact. energy: -0.179 local terms energy: -96.768347 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -25.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -361.214563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.214563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.214563 (E_RNA) where: Base-Base interactions energy: -250.151 where: short stacking energy: -99.810 Base-Backbone interact. energy: -0.665 local terms energy: -110.398103 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -27.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -307.376162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.376162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.376162 (E_RNA) where: Base-Base interactions energy: -216.116 where: short stacking energy: -88.441 Base-Backbone interact. energy: -0.339 local terms energy: -90.920648 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -16.164 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: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -325.336047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.336047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.336047 (E_RNA) where: Base-Base interactions energy: -214.509 where: short stacking energy: -89.710 Base-Backbone interact. energy: -0.282 local terms energy: -110.545357 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -16.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -242.247107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.247107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.247107 (E_RNA) where: Base-Base interactions energy: -147.990 where: short stacking energy: -66.350 Base-Backbone interact. energy: -0.351 local terms energy: -93.906162 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -10.850 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: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -142.901649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.901649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.901649 (E_RNA) where: Base-Base interactions energy: -86.283 where: short stacking energy: -56.327 Base-Backbone interact. energy: -0.167 local terms energy: -56.451881 where: bonds (distance) C4'-P energy: -8.577 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -5.559 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: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -116.817350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.817350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.817350 (E_RNA) where: Base-Base interactions energy: -38.814 where: short stacking energy: -40.923 Base-Backbone interact. energy: -0.191 local terms energy: -77.812025 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -7.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -378.646286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.646286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.646286 (E_RNA) where: Base-Base interactions energy: -250.504 where: short stacking energy: -118.559 Base-Backbone interact. energy: -1.242 local terms energy: -126.899939 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -33.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -367.669003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.669003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.669003 (E_RNA) where: Base-Base interactions energy: -252.338 where: short stacking energy: -113.311 Base-Backbone interact. energy: -0.261 local terms energy: -115.069484 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -30.292 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: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -366.069526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.069526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.069526 (E_RNA) where: Base-Base interactions energy: -255.525 where: short stacking energy: -111.823 Base-Backbone interact. energy: -0.267 local terms energy: -110.277759 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -29.384 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: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -343.088832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.088832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.088832 (E_RNA) where: Base-Base interactions energy: -230.032 where: short stacking energy: -102.136 Base-Backbone interact. energy: -0.019 local terms energy: -113.038647 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -29.361 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: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -343.920007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.920007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.920007 (E_RNA) where: Base-Base interactions energy: -231.848 where: short stacking energy: -89.766 Base-Backbone interact. energy: -0.715 local terms energy: -111.357948 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -24.361 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: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -312.582755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.582755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.582755 (E_RNA) where: Base-Base interactions energy: -202.049 where: short stacking energy: -103.533 Base-Backbone interact. energy: -0.054 local terms energy: -110.479811 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -30.892 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: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -306.487991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.487991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.487991 (E_RNA) where: Base-Base interactions energy: -204.583 where: short stacking energy: -95.485 Base-Backbone interact. energy: -0.071 local terms energy: -101.834443 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -28.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -229.514403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.514403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.514403 (E_RNA) where: Base-Base interactions energy: -148.091 where: short stacking energy: -79.909 Base-Backbone interact. energy: -0.801 local terms energy: -80.621939 where: bonds (distance) C4'-P energy: -12.405 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -6.474 tors. eta vs tors. theta energy: -21.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -123.592708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.592708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.592708 (E_RNA) where: Base-Base interactions energy: -48.684 where: short stacking energy: -40.736 Base-Backbone interact. energy: -0.208 local terms energy: -74.700592 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -0.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -113.771095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.771095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.771095 (E_RNA) where: Base-Base interactions energy: -42.344 where: short stacking energy: -37.884 Base-Backbone interact. energy: -0.304 local terms energy: -71.122650 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -5.429 tors. eta vs tors. theta energy: -4.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -383.042915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.042915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.042915 (E_RNA) where: Base-Base interactions energy: -255.156 where: short stacking energy: -124.742 Base-Backbone interact. energy: -0.016 local terms energy: -127.871069 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -32.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -361.895584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.895584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.895584 (E_RNA) where: Base-Base interactions energy: -239.725 where: short stacking energy: -101.206 Base-Backbone interact. energy: -0.131 local terms energy: -122.039788 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -26.077 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: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -347.090544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.090544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.090544 (E_RNA) where: Base-Base interactions energy: -252.062 where: short stacking energy: -107.153 Base-Backbone interact. energy: -0.586 local terms energy: -94.442975 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -16.493 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: 85 Temperature: 1.050000 Total energy: -351.176718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.176718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.176718 (E_RNA) where: Base-Base interactions energy: -237.992 where: short stacking energy: -103.886 Base-Backbone interact. energy: 1.969 local terms energy: -115.153765 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -29.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -342.863058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.863058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.863058 (E_RNA) where: Base-Base interactions energy: -224.428 where: short stacking energy: -98.379 Base-Backbone interact. energy: -1.389 local terms energy: -117.046263 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -28.770 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: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -303.622438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.622438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.622438 (E_RNA) where: Base-Base interactions energy: -201.086 where: short stacking energy: -90.944 Base-Backbone interact. energy: -0.050 local terms energy: -102.486333 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -21.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -290.443263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.443263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.443263 (E_RNA) where: Base-Base interactions energy: -198.785 where: short stacking energy: -91.436 Base-Backbone interact. energy: -0.391 local terms energy: -91.267979 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -22.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -233.331744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.331744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.331744 (E_RNA) where: Base-Base interactions energy: -135.826 where: short stacking energy: -55.937 Base-Backbone interact. energy: -0.314 local terms energy: -97.192464 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -16.242 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: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -193.481811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.481811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.481811 (E_RNA) where: Base-Base interactions energy: -113.092 where: short stacking energy: -55.271 Base-Backbone interact. energy: -0.421 local terms energy: -79.968009 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -6.321 tors. eta vs tors. theta energy: -12.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -120.800785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.800785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.800785 (E_RNA) where: Base-Base interactions energy: -45.212 where: short stacking energy: -43.138 Base-Backbone interact. energy: -1.220 local terms energy: -74.369004 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -9.147 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -9.216 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: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -378.563714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.563714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.563714 (E_RNA) where: Base-Base interactions energy: -259.832 where: short stacking energy: -117.611 Base-Backbone interact. energy: -0.523 local terms energy: -118.208940 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -31.903 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: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -376.675747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.675747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.675747 (E_RNA) where: Base-Base interactions energy: -261.187 where: short stacking energy: -113.326 Base-Backbone interact. energy: -0.307 local terms energy: -115.182464 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -30.318 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: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -364.565538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.565538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.565538 (E_RNA) where: Base-Base interactions energy: -248.093 where: short stacking energy: -112.943 Base-Backbone interact. energy: -0.035 local terms energy: -116.437125 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -28.497 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: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -369.263962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.263962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.263962 (E_RNA) where: Base-Base interactions energy: -255.936 where: short stacking energy: -110.489 Base-Backbone interact. energy: 1.813 local terms energy: -115.141170 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -29.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -348.888400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.888400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.888400 (E_RNA) where: Base-Base interactions energy: -231.054 where: short stacking energy: -103.174 Base-Backbone interact. energy: -0.106 local terms energy: -117.728039 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -29.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -297.313513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.313513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.313513 (E_RNA) where: Base-Base interactions energy: -208.734 where: short stacking energy: -80.628 Base-Backbone interact. energy: -0.007 local terms energy: -88.572168 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -19.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -252.270134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.270134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.270134 (E_RNA) where: Base-Base interactions energy: -161.072 where: short stacking energy: -83.108 Base-Backbone interact. energy: -0.356 local terms energy: -90.842064 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -18.115 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: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -299.379549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.379549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.379549 (E_RNA) where: Base-Base interactions energy: -198.695 where: short stacking energy: -81.144 Base-Backbone interact. energy: -0.023 local terms energy: -100.661499 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -22.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -219.954690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.954690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.954690 (E_RNA) where: Base-Base interactions energy: -134.286 where: short stacking energy: -50.433 Base-Backbone interact. energy: -0.907 local terms energy: -84.761693 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: -8.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -120.063412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.063412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.063412 (E_RNA) where: Base-Base interactions energy: -45.386 where: short stacking energy: -26.241 Base-Backbone interact. energy: -0.326 local terms energy: -74.350820 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -3.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -382.836067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.836067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.836067 (E_RNA) where: Base-Base interactions energy: -260.711 where: short stacking energy: -120.356 Base-Backbone interact. energy: -0.420 local terms energy: -121.705469 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -32.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -380.828347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.828347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.828347 (E_RNA) where: Base-Base interactions energy: -264.963 where: short stacking energy: -115.963 Base-Backbone interact. energy: -0.123 local terms energy: -115.742609 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -32.746 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: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -356.935319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.935319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.935319 (E_RNA) where: Base-Base interactions energy: -244.712 where: short stacking energy: -114.270 Base-Backbone interact. energy: -0.241 local terms energy: -111.983039 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -30.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -365.644358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.644358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.644358 (E_RNA) where: Base-Base interactions energy: -246.348 where: short stacking energy: -107.017 Base-Backbone interact. energy: -1.234 local terms energy: -118.062119 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -31.115 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: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -318.857327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.857327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.857327 (E_RNA) where: Base-Base interactions energy: -207.230 where: short stacking energy: -86.759 Base-Backbone interact. energy: -0.256 local terms energy: -111.371096 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -28.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -282.056668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.056668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.056668 (E_RNA) where: Base-Base interactions energy: -184.051 where: short stacking energy: -87.795 Base-Backbone interact. energy: 1.071 local terms energy: -99.076295 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -19.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -243.659311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.659311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.659311 (E_RNA) where: Base-Base interactions energy: -146.892 where: short stacking energy: -71.195 Base-Backbone interact. energy: -0.497 local terms energy: -96.269401 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -17.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -286.495261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.495261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.495261 (E_RNA) where: Base-Base interactions energy: -193.666 where: short stacking energy: -76.661 Base-Backbone interact. energy: -0.714 local terms energy: -92.115668 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -15.538 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: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -208.978442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.978442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.978442 (E_RNA) where: Base-Base interactions energy: -133.572 where: short stacking energy: -48.139 Base-Backbone interact. energy: -1.349 local terms energy: -74.057518 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -13.276 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: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -111.444064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.444064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.444064 (E_RNA) where: Base-Base interactions energy: -42.702 where: short stacking energy: -28.931 Base-Backbone interact. energy: -0.751 local terms energy: -67.991928 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -13.283 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -2.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -388.573215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.573215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.573215 (E_RNA) where: Base-Base interactions energy: -264.667 where: short stacking energy: -125.377 Base-Backbone interact. energy: -0.398 local terms energy: -123.508471 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -374.389441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.389441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.389441 (E_RNA) where: Base-Base interactions energy: -252.161 where: short stacking energy: -99.448 Base-Backbone interact. energy: -0.412 local terms energy: -121.816309 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -25.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -359.399628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.399628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.399628 (E_RNA) where: Base-Base interactions energy: -245.938 where: short stacking energy: -105.845 Base-Backbone interact. energy: -0.623 local terms energy: -112.838568 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -28.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -327.809349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.809349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.809349 (E_RNA) where: Base-Base interactions energy: -224.117 where: short stacking energy: -90.118 Base-Backbone interact. energy: 1.440 local terms energy: -105.132344 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -20.744 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: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -312.818678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.818678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.818678 (E_RNA) where: Base-Base interactions energy: -204.279 where: short stacking energy: -94.616 Base-Backbone interact. energy: -0.699 local terms energy: -107.841152 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -23.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -322.039558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.039558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.039558 (E_RNA) where: Base-Base interactions energy: -209.017 where: short stacking energy: -101.707 Base-Backbone interact. energy: -0.145 local terms energy: -112.877782 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -28.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -300.576912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.576912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.576912 (E_RNA) where: Base-Base interactions energy: -214.492 where: short stacking energy: -78.564 Base-Backbone interact. energy: -0.138 local terms energy: -85.946601 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -15.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -194.561753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.561753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.561753 (E_RNA) where: Base-Base interactions energy: -111.865 where: short stacking energy: -63.536 Base-Backbone interact. energy: 1.717 local terms energy: -84.413639 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -12.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -238.943252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.943252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.943252 (E_RNA) where: Base-Base interactions energy: -154.617 where: short stacking energy: -65.021 Base-Backbone interact. energy: -0.120 local terms energy: -84.206410 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -10.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -113.293785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.293785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.293785 (E_RNA) where: Base-Base interactions energy: -45.674 where: short stacking energy: -25.419 Base-Backbone interact. energy: -1.271 local terms energy: -66.348566 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: 6.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -381.442238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.442238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.442238 (E_RNA) where: Base-Base interactions energy: -260.460 where: short stacking energy: -118.040 Base-Backbone interact. energy: -0.031 local terms energy: -120.950964 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -34.945 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: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -369.872582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.872582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.872582 (E_RNA) where: Base-Base interactions energy: -253.802 where: short stacking energy: -108.354 Base-Backbone interact. energy: -1.028 local terms energy: -115.042626 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -25.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -363.049180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.049180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.049180 (E_RNA) where: Base-Base interactions energy: -248.820 where: short stacking energy: -106.430 Base-Backbone interact. energy: -0.136 local terms energy: -114.092531 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -25.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -337.620601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.620601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.620601 (E_RNA) where: Base-Base interactions energy: -225.119 where: short stacking energy: -100.841 Base-Backbone interact. energy: -0.302 local terms energy: -112.198845 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -27.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -299.371255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.371255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.371255 (E_RNA) where: Base-Base interactions energy: -191.834 where: short stacking energy: -87.035 Base-Backbone interact. energy: -0.968 local terms energy: -106.569959 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -18.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -355.532931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.532931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.532931 (E_RNA) where: Base-Base interactions energy: -237.900 where: short stacking energy: -104.214 Base-Backbone interact. energy: -0.029 local terms energy: -117.604430 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -30.625 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: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -294.717078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.717078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.717078 (E_RNA) where: Base-Base interactions energy: -198.369 where: short stacking energy: -89.859 Base-Backbone interact. energy: -0.130 local terms energy: -96.217668 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -23.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -261.142236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.142236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.142236 (E_RNA) where: Base-Base interactions energy: -166.186 where: short stacking energy: -82.234 Base-Backbone interact. energy: -0.522 local terms energy: -94.434013 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -14.941 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: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -215.715472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.715472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.715472 (E_RNA) where: Base-Base interactions energy: -122.698 where: short stacking energy: -61.979 Base-Backbone interact. energy: -0.636 local terms energy: -92.381343 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -14.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -111.845227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.845227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.845227 (E_RNA) where: Base-Base interactions energy: -39.762 where: short stacking energy: -28.735 Base-Backbone interact. energy: -0.430 local terms energy: -71.653150 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: 3.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -381.675667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.675667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.675667 (E_RNA) where: Base-Base interactions energy: -255.576 where: short stacking energy: -126.379 Base-Backbone interact. energy: -0.688 local terms energy: -125.410856 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -375.541107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.541107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.541107 (E_RNA) where: Base-Base interactions energy: -262.181 where: short stacking energy: -108.934 Base-Backbone interact. energy: -1.336 local terms energy: -112.024184 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -25.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -362.596424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.596424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.596424 (E_RNA) where: Base-Base interactions energy: -251.396 where: short stacking energy: -107.038 Base-Backbone interact. energy: -0.179 local terms energy: -111.020918 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -26.953 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: 90 Temperature: 1.050000 Total energy: -369.662766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.662766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.662766 (E_RNA) where: Base-Base interactions energy: -251.926 where: short stacking energy: -94.383 Base-Backbone interact. energy: -1.686 local terms energy: -116.050202 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -28.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -348.755224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.755224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.755224 (E_RNA) where: Base-Base interactions energy: -239.531 where: short stacking energy: -102.237 Base-Backbone interact. energy: -0.373 local terms energy: -108.850814 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -23.888 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: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -282.628617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.628617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.628617 (E_RNA) where: Base-Base interactions energy: -181.669 where: short stacking energy: -87.358 Base-Backbone interact. energy: -1.566 local terms energy: -99.394061 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -18.813 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: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -298.845733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.845733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.845733 (E_RNA) where: Base-Base interactions energy: -195.268 where: short stacking energy: -85.639 Base-Backbone interact. energy: -0.133 local terms energy: -103.444584 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -15.396 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: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -292.495793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.495793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.495793 (E_RNA) where: Base-Base interactions energy: -192.730 where: short stacking energy: -92.638 Base-Backbone interact. energy: -0.017 local terms energy: -99.749321 where: bonds (distance) C4'-P energy: -12.068 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -23.595 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: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -123.247014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.247014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.247014 (E_RNA) where: Base-Base interactions energy: -50.839 where: short stacking energy: -44.345 Base-Backbone interact. energy: -0.307 local terms energy: -72.101060 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -3.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -185.129080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.129080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.129080 (E_RNA) where: Base-Base interactions energy: -102.207 where: short stacking energy: -52.275 Base-Backbone interact. energy: 0.638 local terms energy: -83.559818 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -9.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -391.507084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.507084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.507084 (E_RNA) where: Base-Base interactions energy: -263.517 where: short stacking energy: -136.168 Base-Backbone interact. energy: -0.672 local terms energy: -127.317325 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -370.909692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.909692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.909692 (E_RNA) where: Base-Base interactions energy: -258.858 where: short stacking energy: -114.710 Base-Backbone interact. energy: -0.232 local terms energy: -111.820432 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -24.739 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: 91 Temperature: 1.000000 Total energy: -375.463045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.463045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.463045 (E_RNA) where: Base-Base interactions energy: -256.326 where: short stacking energy: -105.331 Base-Backbone interact. energy: -0.321 local terms energy: -118.816120 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -26.487 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: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -344.120028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.120028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.120028 (E_RNA) where: Base-Base interactions energy: -242.001 where: short stacking energy: -103.783 Base-Backbone interact. energy: -0.333 local terms energy: -101.786491 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -22.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -353.045578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.045578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.045578 (E_RNA) where: Base-Base interactions energy: -246.082 where: short stacking energy: -91.281 Base-Backbone interact. energy: -0.685 local terms energy: -106.278099 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -26.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -307.466771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.466771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.466771 (E_RNA) where: Base-Base interactions energy: -203.724 where: short stacking energy: -90.906 Base-Backbone interact. energy: -0.273 local terms energy: -103.470237 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -20.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -276.571524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.571524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.571524 (E_RNA) where: Base-Base interactions energy: -172.406 where: short stacking energy: -80.761 Base-Backbone interact. energy: -0.940 local terms energy: -103.225438 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -7.180 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: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -288.092539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.092539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.092539 (E_RNA) where: Base-Base interactions energy: -194.295 where: short stacking energy: -77.627 Base-Backbone interact. energy: -0.194 local terms energy: -93.603308 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -12.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -117.468561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.468561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.468561 (E_RNA) where: Base-Base interactions energy: -46.619 where: short stacking energy: -32.407 Base-Backbone interact. energy: -0.330 local terms energy: -70.520020 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -9.408 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: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -183.191085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.191085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.191085 (E_RNA) where: Base-Base interactions energy: -115.437 where: short stacking energy: -59.689 Base-Backbone interact. energy: -0.179 local terms energy: -67.575335 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -4.670 tors. eta vs tors. theta energy: -7.290 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: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -378.491733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.491733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.491733 (E_RNA) where: Base-Base interactions energy: -243.926 where: short stacking energy: -115.019 Base-Backbone interact. energy: -0.114 local terms energy: -134.451543 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -33.400 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: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -366.916557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.916557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.916557 (E_RNA) where: Base-Base interactions energy: -252.283 where: short stacking energy: -109.924 Base-Backbone interact. energy: 0.196 local terms energy: -114.829780 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -24.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -373.320486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.320486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.320486 (E_RNA) where: Base-Base interactions energy: -265.060 where: short stacking energy: -120.772 Base-Backbone interact. energy: -0.221 local terms energy: -108.039989 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -27.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -354.140255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.140255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.140255 (E_RNA) where: Base-Base interactions energy: -249.815 where: short stacking energy: -104.353 Base-Backbone interact. energy: -0.766 local terms energy: -103.559474 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -26.727 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: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -345.169818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.169818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.169818 (E_RNA) where: Base-Base interactions energy: -235.073 where: short stacking energy: -91.784 Base-Backbone interact. energy: -0.738 local terms energy: -109.358220 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -25.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -291.668302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.668302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.668302 (E_RNA) where: Base-Base interactions energy: -190.079 where: short stacking energy: -81.825 Base-Backbone interact. energy: -0.252 local terms energy: -101.337464 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -20.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -310.686275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.686275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.686275 (E_RNA) where: Base-Base interactions energy: -216.976 where: short stacking energy: -91.416 Base-Backbone interact. energy: 0.998 local terms energy: -94.708462 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -17.560 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: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -282.796786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.796786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.796786 (E_RNA) where: Base-Base interactions energy: -189.142 where: short stacking energy: -96.153 Base-Backbone interact. energy: -0.184 local terms energy: -93.470086 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -24.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -175.778482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.778482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.778482 (E_RNA) where: Base-Base interactions energy: -97.900 where: short stacking energy: -56.026 Base-Backbone interact. energy: -0.383 local terms energy: -77.496209 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -8.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -133.784187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.784187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.784187 (E_RNA) where: Base-Base interactions energy: -55.523 where: short stacking energy: -52.596 Base-Backbone interact. energy: 0.309 local terms energy: -78.570325 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: -9.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -379.836810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.836810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.836810 (E_RNA) where: Base-Base interactions energy: -259.151 where: short stacking energy: -120.344 Base-Backbone interact. energy: -0.297 local terms energy: -120.388872 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -13.972 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -374.241730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.241730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.241730 (E_RNA) where: Base-Base interactions energy: -268.232 where: short stacking energy: -104.707 Base-Backbone interact. energy: 1.170 local terms energy: -107.179493 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -21.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -364.240326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.240326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.240326 (E_RNA) where: Base-Base interactions energy: -253.154 where: short stacking energy: -107.111 Base-Backbone interact. energy: -0.183 local terms energy: -110.903134 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -26.854 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: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -359.749484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.749484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.749484 (E_RNA) where: Base-Base interactions energy: -249.626 where: short stacking energy: -105.940 Base-Backbone interact. energy: -0.473 local terms energy: -109.650909 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -26.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -340.522820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.522820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.522820 (E_RNA) where: Base-Base interactions energy: -251.961 where: short stacking energy: -83.956 Base-Backbone interact. energy: 0.912 local terms energy: -89.473975 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -18.959 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: 93 Temperature: 1.150000 Total energy: -294.469596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.469596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.469596 (E_RNA) where: Base-Base interactions energy: -201.997 where: short stacking energy: -86.357 Base-Backbone interact. energy: 0.809 local terms energy: -93.281777 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -18.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -291.277703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.277703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.277703 (E_RNA) where: Base-Base interactions energy: -193.416 where: short stacking energy: -80.054 Base-Backbone interact. energy: -0.161 local terms energy: -97.700607 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -21.188 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: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -300.580711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.580711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.580711 (E_RNA) where: Base-Base interactions energy: -189.803 where: short stacking energy: -85.566 Base-Backbone interact. energy: -0.015 local terms energy: -110.762033 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -132.547862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.547862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.547862 (E_RNA) where: Base-Base interactions energy: -57.742 where: short stacking energy: -57.191 Base-Backbone interact. energy: -0.636 local terms energy: -74.170628 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -6.316 tors. eta vs tors. theta energy: -5.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -107.060836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.060836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.060836 (E_RNA) where: Base-Base interactions energy: -49.427 where: short stacking energy: -47.206 Base-Backbone interact. energy: 2.700 local terms energy: -60.334635 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -1.247 tors. eta vs tors. theta energy: -2.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -385.038577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.038577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.038577 (E_RNA) where: Base-Base interactions energy: -258.632 where: short stacking energy: -121.098 Base-Backbone interact. energy: -0.005 local terms energy: -126.401579 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -31.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -360.752688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.752688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.752688 (E_RNA) where: Base-Base interactions energy: -240.692 where: short stacking energy: -104.587 Base-Backbone interact. energy: -0.736 local terms energy: -119.324709 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -28.190 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: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -361.207080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.207080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.207080 (E_RNA) where: Base-Base interactions energy: -255.654 where: short stacking energy: -107.544 Base-Backbone interact. energy: -1.385 local terms energy: -104.168440 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -25.718 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: 94 Temperature: 1.050000 Total energy: -353.505317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.505317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.505317 (E_RNA) where: Base-Base interactions energy: -236.444 where: short stacking energy: -104.427 Base-Backbone interact. energy: 0.758 local terms energy: -117.819072 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -29.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -324.876434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.876434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.876434 (E_RNA) where: Base-Base interactions energy: -226.287 where: short stacking energy: -87.244 Base-Backbone interact. energy: -0.554 local terms energy: -98.035430 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -23.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -356.722572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.722572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.722572 (E_RNA) where: Base-Base interactions energy: -248.834 where: short stacking energy: -116.735 Base-Backbone interact. energy: -0.003 local terms energy: -107.885693 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -32.539 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: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -286.562785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.562785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.562785 (E_RNA) where: Base-Base interactions energy: -184.076 where: short stacking energy: -82.803 Base-Backbone interact. energy: -0.155 local terms energy: -102.331311 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -21.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -292.320309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.320309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.320309 (E_RNA) where: Base-Base interactions energy: -190.866 where: short stacking energy: -92.399 Base-Backbone interact. energy: -0.433 local terms energy: -101.021251 where: bonds (distance) C4'-P energy: -12.819 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -22.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -128.190094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.190094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.190094 (E_RNA) where: Base-Base interactions energy: -50.963 where: short stacking energy: -35.173 Base-Backbone interact. energy: -0.197 local terms energy: -77.030233 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -5.744 tors. eta vs tors. theta energy: 2.519 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: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -117.716139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.716139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.716139 (E_RNA) where: Base-Base interactions energy: -50.141 where: short stacking energy: -43.782 Base-Backbone interact. energy: -0.256 local terms energy: -67.320070 where: bonds (distance) C4'-P energy: -3.794 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -8.049 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: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -385.573623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.573623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.573623 (E_RNA) where: Base-Base interactions energy: -259.988 where: short stacking energy: -122.265 Base-Backbone interact. energy: 2.565 local terms energy: -128.150907 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -374.354630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.354630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.354630 (E_RNA) where: Base-Base interactions energy: -261.142 where: short stacking energy: -120.448 Base-Backbone interact. energy: -1.825 local terms energy: -111.387696 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -26.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -372.284356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.284356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.284356 (E_RNA) where: Base-Base interactions energy: -261.671 where: short stacking energy: -117.504 Base-Backbone interact. energy: -0.110 local terms energy: -110.502493 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -24.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -340.096027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.096027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.096027 (E_RNA) where: Base-Base interactions energy: -231.461 where: short stacking energy: -92.176 Base-Backbone interact. energy: 2.579 local terms energy: -111.213265 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -18.406 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: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -342.940873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.940873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.940873 (E_RNA) where: Base-Base interactions energy: -231.552 where: short stacking energy: -98.585 Base-Backbone interact. energy: -0.103 local terms energy: -111.285829 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -27.414 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: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -339.738349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.738349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.738349 (E_RNA) where: Base-Base interactions energy: -236.337 where: short stacking energy: -108.717 Base-Backbone interact. energy: -0.496 local terms energy: -102.904800 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -28.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -281.165994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.165994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.165994 (E_RNA) where: Base-Base interactions energy: -183.617 where: short stacking energy: -88.489 Base-Backbone interact. energy: -0.227 local terms energy: -97.321671 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -23.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -253.235955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.235955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.235955 (E_RNA) where: Base-Base interactions energy: -168.660 where: short stacking energy: -67.253 Base-Backbone interact. energy: -0.593 local terms energy: -83.983400 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -16.204 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: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -127.701139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.701139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.701139 (E_RNA) where: Base-Base interactions energy: -62.660 where: short stacking energy: -51.958 Base-Backbone interact. energy: -0.834 local terms energy: -64.207555 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -12.660 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -2.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -127.858918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.858918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.858918 (E_RNA) where: Base-Base interactions energy: -57.219 where: short stacking energy: -57.019 Base-Backbone interact. energy: -0.062 local terms energy: -70.578412 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -9.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -383.145943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.145943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.145943 (E_RNA) where: Base-Base interactions energy: -257.506 where: short stacking energy: -120.404 Base-Backbone interact. energy: -0.167 local terms energy: -125.472278 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -36.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -374.663781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.663781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.663781 (E_RNA) where: Base-Base interactions energy: -270.830 where: short stacking energy: -109.458 Base-Backbone interact. energy: -0.664 local terms energy: -103.170193 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -25.769 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: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -372.668064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.668064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.668064 (E_RNA) where: Base-Base interactions energy: -256.520 where: short stacking energy: -120.649 Base-Backbone interact. energy: -0.420 local terms energy: -115.728779 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -30.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -343.138190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.138190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.138190 (E_RNA) where: Base-Base interactions energy: -235.324 where: short stacking energy: -91.815 Base-Backbone interact. energy: 0.964 local terms energy: -108.778353 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -354.728497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.728497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.728497 (E_RNA) where: Base-Base interactions energy: -242.709 where: short stacking energy: -112.464 Base-Backbone interact. energy: -0.418 local terms energy: -111.601831 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -35.283 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: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -327.636260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.636260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.636260 (E_RNA) where: Base-Base interactions energy: -231.061 where: short stacking energy: -96.259 Base-Backbone interact. energy: -0.177 local terms energy: -96.398150 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -27.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -288.158347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.158347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.158347 (E_RNA) where: Base-Base interactions energy: -181.267 where: short stacking energy: -90.123 Base-Backbone interact. energy: -0.343 local terms energy: -106.548435 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -24.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -263.191243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.191243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.191243 (E_RNA) where: Base-Base interactions energy: -167.644 where: short stacking energy: -71.330 Base-Backbone interact. energy: -0.329 local terms energy: -95.218222 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -13.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -114.122627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.122627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.122627 (E_RNA) where: Base-Base interactions energy: -43.178 where: short stacking energy: -22.136 Base-Backbone interact. energy: -0.510 local terms energy: -70.435112 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -6.008 tors. eta vs tors. theta energy: -1.554 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: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -104.835887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.835887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.835887 (E_RNA) where: Base-Base interactions energy: -48.452 where: short stacking energy: -38.746 Base-Backbone interact. energy: -0.107 local terms energy: -56.276631 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: 3.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -386.210913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.210913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.210913 (E_RNA) where: Base-Base interactions energy: -255.430 where: short stacking energy: -125.766 Base-Backbone interact. energy: -0.552 local terms energy: -130.229113 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -360.731113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.731113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.731113 (E_RNA) where: Base-Base interactions energy: -245.659 where: short stacking energy: -100.220 Base-Backbone interact. energy: -0.348 local terms energy: -114.723570 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -23.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -381.534999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.534999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.534999 (E_RNA) where: Base-Base interactions energy: -265.225 where: short stacking energy: -116.994 Base-Backbone interact. energy: -0.649 local terms energy: -115.660685 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -26.367 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: 97 Temperature: 1.050000 Total energy: -335.478648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.478648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.478648 (E_RNA) where: Base-Base interactions energy: -230.798 where: short stacking energy: -102.951 Base-Backbone interact. energy: -0.112 local terms energy: -104.568468 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -24.548 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: 97 Temperature: 1.100000 Total energy: -345.191550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.191550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.191550 (E_RNA) where: Base-Base interactions energy: -238.686 where: short stacking energy: -108.666 Base-Backbone interact. energy: 1.395 local terms energy: -107.900611 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -30.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -314.786630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.786630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.786630 (E_RNA) where: Base-Base interactions energy: -216.752 where: short stacking energy: -93.242 Base-Backbone interact. energy: -0.195 local terms energy: -97.839425 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -26.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -289.394441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.394441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.394441 (E_RNA) where: Base-Base interactions energy: -201.785 where: short stacking energy: -80.012 Base-Backbone interact. energy: -0.121 local terms energy: -87.488832 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -11.014 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -20.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -278.564881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.564881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.564881 (E_RNA) where: Base-Base interactions energy: -181.435 where: short stacking energy: -82.084 Base-Backbone interact. energy: -1.174 local terms energy: -95.956324 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -16.298 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: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -124.016816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.016816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.016816 (E_RNA) where: Base-Base interactions energy: -56.563 where: short stacking energy: -33.771 Base-Backbone interact. energy: -1.026 local terms energy: -66.428295 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: 1.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -106.027612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.027612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.027612 (E_RNA) where: Base-Base interactions energy: -43.066 where: short stacking energy: -43.066 Base-Backbone interact. energy: 0.363 local terms energy: -63.324531 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: 4.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -391.599509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.599509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.599509 (E_RNA) where: Base-Base interactions energy: -267.458 where: short stacking energy: -132.200 Base-Backbone interact. energy: -0.260 local terms energy: -123.881096 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -35.720 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: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -365.324002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.324002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.324002 (E_RNA) where: Base-Base interactions energy: -263.050 where: short stacking energy: -110.307 Base-Backbone interact. energy: -0.096 local terms energy: -102.178575 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -25.203 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: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -365.947633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.947633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.947633 (E_RNA) where: Base-Base interactions energy: -250.731 where: short stacking energy: -102.130 Base-Backbone interact. energy: 0.271 local terms energy: -115.486987 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -25.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -331.312000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.312000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.312000 (E_RNA) where: Base-Base interactions energy: -227.362 where: short stacking energy: -100.582 Base-Backbone interact. energy: -0.389 local terms energy: -103.560966 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -24.528 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: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -360.937132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.937132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.937132 (E_RNA) where: Base-Base interactions energy: -238.361 where: short stacking energy: -114.284 Base-Backbone interact. energy: -0.285 local terms energy: -122.291166 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -317.854152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.854152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.854152 (E_RNA) where: Base-Base interactions energy: -209.437 where: short stacking energy: -89.164 Base-Backbone interact. energy: 1.076 local terms energy: -109.493340 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -24.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -271.971851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.971851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.971851 (E_RNA) where: Base-Base interactions energy: -190.515 where: short stacking energy: -90.586 Base-Backbone interact. energy: 2.007 local terms energy: -83.463839 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -19.780 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: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -287.762987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.762987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.762987 (E_RNA) where: Base-Base interactions energy: -190.488 where: short stacking energy: -94.404 Base-Backbone interact. energy: -0.143 local terms energy: -97.132533 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -26.669 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: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -127.837317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.837317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.837317 (E_RNA) where: Base-Base interactions energy: -46.153 where: short stacking energy: -46.153 Base-Backbone interact. energy: -0.042 local terms energy: -81.642707 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -11.590 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: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -120.405113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.405113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.405113 (E_RNA) where: Base-Base interactions energy: -45.219 where: short stacking energy: -45.219 Base-Backbone interact. energy: 0.200 local terms energy: -75.386298 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -4.275 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: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -387.641207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.641207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.641207 (E_RNA) where: Base-Base interactions energy: -260.449 where: short stacking energy: -122.160 Base-Backbone interact. energy: -0.424 local terms energy: -126.767451 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -32.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -366.681459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.681459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.681459 (E_RNA) where: Base-Base interactions energy: -250.325 where: short stacking energy: -106.113 Base-Backbone interact. energy: -0.225 local terms energy: -116.131504 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -28.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -352.480665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.480665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.480665 (E_RNA) where: Base-Base interactions energy: -249.023 where: short stacking energy: -99.476 Base-Backbone interact. energy: -0.653 local terms energy: -102.804563 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -21.422 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: 99 Temperature: 1.050000 Total energy: -360.553762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.553762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.553762 (E_RNA) where: Base-Base interactions energy: -242.121 where: short stacking energy: -110.429 Base-Backbone interact. energy: 1.693 local terms energy: -120.125463 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -35.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -326.551521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.551521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.551521 (E_RNA) where: Base-Base interactions energy: -216.584 where: short stacking energy: -87.701 Base-Backbone interact. energy: -0.035 local terms energy: -109.932311 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -24.727 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: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -299.995275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.995275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.995275 (E_RNA) where: Base-Base interactions energy: -185.830 where: short stacking energy: -82.385 Base-Backbone interact. energy: -0.232 local terms energy: -113.933645 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -20.124 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: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -299.057362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.057362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.057362 (E_RNA) where: Base-Base interactions energy: -190.710 where: short stacking energy: -84.806 Base-Backbone interact. energy: 0.380 local terms energy: -108.727424 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -26.775 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: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -294.525509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.525509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.525509 (E_RNA) where: Base-Base interactions energy: -196.692 where: short stacking energy: -84.058 Base-Backbone interact. energy: -0.120 local terms energy: -97.713346 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -21.470 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: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -131.363419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.363419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.363419 (E_RNA) where: Base-Base interactions energy: -44.352 where: short stacking energy: -43.891 Base-Backbone interact. energy: 0.719 local terms energy: -87.729608 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -5.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -112.721417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.721417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.721417 (E_RNA) where: Base-Base interactions energy: -44.897 where: short stacking energy: -44.803 Base-Backbone interact. energy: 0.370 local terms energy: -68.193721 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -7.252 tors. eta vs tors. theta energy: -0.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -394.925223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.925223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.925223 (E_RNA) where: Base-Base interactions energy: -260.111 where: short stacking energy: -111.688 Base-Backbone interact. energy: -0.127 local terms energy: -134.687148 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -368.619953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.619953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.619953 (E_RNA) where: Base-Base interactions energy: -253.571 where: short stacking energy: -99.542 Base-Backbone interact. energy: -0.525 local terms energy: -114.523660 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -23.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -361.092527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.092527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.092527 (E_RNA) where: Base-Base interactions energy: -249.971 where: short stacking energy: -115.091 Base-Backbone interact. energy: -0.022 local terms energy: -111.099961 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -31.174 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: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -347.827095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.827095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.827095 (E_RNA) where: Base-Base interactions energy: -243.142 where: short stacking energy: -102.960 Base-Backbone interact. energy: -0.165 local terms energy: -104.519442 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -24.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -323.913025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.913025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.913025 (E_RNA) where: Base-Base interactions energy: -213.909 where: short stacking energy: -114.375 Base-Backbone interact. energy: -0.111 local terms energy: -109.893041 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -319.779932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.779932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.779932 (E_RNA) where: Base-Base interactions energy: -211.502 where: short stacking energy: -93.891 Base-Backbone interact. energy: -0.498 local terms energy: -107.780023 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -22.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -278.238652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.238652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.238652 (E_RNA) where: Base-Base interactions energy: -176.662 where: short stacking energy: -72.431 Base-Backbone interact. energy: -0.119 local terms energy: -101.457251 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -15.331 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: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -306.743026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.743026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.743026 (E_RNA) where: Base-Base interactions energy: -203.452 where: short stacking energy: -91.407 Base-Backbone interact. energy: -0.067 local terms energy: -103.224047 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -27.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -123.022331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.022331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.022331 (E_RNA) where: Base-Base interactions energy: -50.428 where: short stacking energy: -36.755 Base-Backbone interact. energy: -0.072 local terms energy: -72.522203 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -2.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -153.268133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.268133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.268133 (E_RNA) where: Base-Base interactions energy: -71.631 where: short stacking energy: -39.683 Base-Backbone interact. energy: -0.678 local terms energy: -80.959839 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: 2.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -385.736674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.736674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.736674 (E_RNA) where: Base-Base interactions energy: -263.874 where: short stacking energy: -119.639 Base-Backbone interact. energy: -0.782 local terms energy: -121.080716 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -374.833410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.833410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.833410 (E_RNA) where: Base-Base interactions energy: -253.265 where: short stacking energy: -119.743 Base-Backbone interact. energy: -0.004 local terms energy: -121.564182 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -35.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -368.683859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.683859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.683859 (E_RNA) where: Base-Base interactions energy: -248.412 where: short stacking energy: -100.089 Base-Backbone interact. energy: -2.374 local terms energy: -117.897631 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -26.728 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: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -344.111960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.111960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.111960 (E_RNA) where: Base-Base interactions energy: -242.277 where: short stacking energy: -95.656 Base-Backbone interact. energy: -0.524 local terms energy: -101.311012 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -22.326 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: 101 Temperature: 1.100000 Total energy: -330.064675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.064675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.064675 (E_RNA) where: Base-Base interactions energy: -213.380 where: short stacking energy: -105.642 Base-Backbone interact. energy: 0.005 local terms energy: -116.690513 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -27.213 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: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -312.050263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.050263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.050263 (E_RNA) where: Base-Base interactions energy: -230.317 where: short stacking energy: -94.197 Base-Backbone interact. energy: 5.046 local terms energy: -86.778838 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -19.539 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: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -311.037692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.037692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.037692 (E_RNA) where: Base-Base interactions energy: -209.868 where: short stacking energy: -104.868 Base-Backbone interact. energy: -0.061 local terms energy: -101.109061 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -10.228 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -31.774 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: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -284.457629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.457629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.457629 (E_RNA) where: Base-Base interactions energy: -198.557 where: short stacking energy: -85.453 Base-Backbone interact. energy: -0.280 local terms energy: -85.620533 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -5.759 tors. eta vs tors. theta energy: -22.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -114.814735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.814735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.814735 (E_RNA) where: Base-Base interactions energy: -41.214 where: short stacking energy: -40.081 Base-Backbone interact. energy: -0.554 local terms energy: -73.046911 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: 3.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -116.666294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.666294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.666294 (E_RNA) where: Base-Base interactions energy: -45.781 where: short stacking energy: -37.162 Base-Backbone interact. energy: -0.131 local terms energy: -70.753418 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -0.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -383.424270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.424270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.424270 (E_RNA) where: Base-Base interactions energy: -261.438 where: short stacking energy: -118.438 Base-Backbone interact. energy: -0.297 local terms energy: -121.688962 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -30.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -371.047529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.047529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.047529 (E_RNA) where: Base-Base interactions energy: -250.413 where: short stacking energy: -125.561 Base-Backbone interact. energy: -0.423 local terms energy: -120.210945 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -32.303 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: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -372.961150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.961150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.961150 (E_RNA) where: Base-Base interactions energy: -253.619 where: short stacking energy: -104.919 Base-Backbone interact. energy: -0.242 local terms energy: -119.100044 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -25.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -361.679667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.679667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.679667 (E_RNA) where: Base-Base interactions energy: -253.246 where: short stacking energy: -111.314 Base-Backbone interact. energy: -0.438 local terms energy: -107.995788 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -29.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -322.005958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.005958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.005958 (E_RNA) where: Base-Base interactions energy: -226.806 where: short stacking energy: -77.568 Base-Backbone interact. energy: -0.932 local terms energy: -94.267675 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -17.985 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: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -304.654833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.654833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.654833 (E_RNA) where: Base-Base interactions energy: -205.249 where: short stacking energy: -92.736 Base-Backbone interact. energy: -1.081 local terms energy: -98.324622 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -22.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -289.905049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.905049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.905049 (E_RNA) where: Base-Base interactions energy: -191.211 where: short stacking energy: -67.127 Base-Backbone interact. energy: -0.281 local terms energy: -98.412961 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -17.874 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: 102 Temperature: 1.250000 Total energy: -268.480616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.480616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.480616 (E_RNA) where: Base-Base interactions energy: -179.221 where: short stacking energy: -74.898 Base-Backbone interact. energy: -0.183 local terms energy: -89.076803 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -18.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -119.220252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.220252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.220252 (E_RNA) where: Base-Base interactions energy: -32.675 where: short stacking energy: -29.517 Base-Backbone interact. energy: -0.124 local terms energy: -86.420923 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -6.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -114.855667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.855667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.855667 (E_RNA) where: Base-Base interactions energy: -52.156 where: short stacking energy: -35.058 Base-Backbone interact. energy: -0.239 local terms energy: -62.461155 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -11.085 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: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -384.902891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.902891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.902891 (E_RNA) where: Base-Base interactions energy: -254.575 where: short stacking energy: -130.877 Base-Backbone interact. energy: -0.002 local terms energy: -130.326162 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -380.319313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.319313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.319313 (E_RNA) where: Base-Base interactions energy: -258.889 where: short stacking energy: -122.430 Base-Backbone interact. energy: -0.090 local terms energy: -121.340683 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -33.366 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: 103 Temperature: 1.000000 Total energy: -374.285363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.285363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.285363 (E_RNA) where: Base-Base interactions energy: -259.776 where: short stacking energy: -107.801 Base-Backbone interact. energy: -2.021 local terms energy: -112.487862 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -28.629 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: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -334.682927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.682927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.682927 (E_RNA) where: Base-Base interactions energy: -239.309 where: short stacking energy: -75.526 Base-Backbone interact. energy: -1.132 local terms energy: -94.241807 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -13.265 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: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -351.054926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.054926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.054926 (E_RNA) where: Base-Base interactions energy: -243.064 where: short stacking energy: -109.804 Base-Backbone interact. energy: -1.383 local terms energy: -106.607915 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -26.951 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: 103 Temperature: 1.150000 Total energy: -309.996750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.996750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.996750 (E_RNA) where: Base-Base interactions energy: -210.555 where: short stacking energy: -98.647 Base-Backbone interact. energy: 0.590 local terms energy: -100.031784 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -23.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -315.848055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.848055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.848055 (E_RNA) where: Base-Base interactions energy: -214.526 where: short stacking energy: -108.532 Base-Backbone interact. energy: -0.303 local terms energy: -101.018922 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -25.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -283.011992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.011992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.011992 (E_RNA) where: Base-Base interactions energy: -189.063 where: short stacking energy: -81.231 Base-Backbone interact. energy: -0.319 local terms energy: -93.629486 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -11.716 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: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -119.501406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.501406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.501406 (E_RNA) where: Base-Base interactions energy: -34.288 where: short stacking energy: -34.288 Base-Backbone interact. energy: -0.542 local terms energy: -84.671544 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -7.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -114.755377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.755377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.755377 (E_RNA) where: Base-Base interactions energy: -39.311 where: short stacking energy: -34.374 Base-Backbone interact. energy: -0.175 local terms energy: -75.268736 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -2.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -368.544396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.544396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.544396 (E_RNA) where: Base-Base interactions energy: -251.762 where: short stacking energy: -112.771 Base-Backbone interact. energy: -0.732 local terms energy: -116.050521 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -31.043 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: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -369.806952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.806952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.806952 (E_RNA) where: Base-Base interactions energy: -241.795 where: short stacking energy: -109.150 Base-Backbone interact. energy: -1.056 local terms energy: -126.955511 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -32.105 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: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -371.660749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.660749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.660749 (E_RNA) where: Base-Base interactions energy: -268.853 where: short stacking energy: -109.579 Base-Backbone interact. energy: -0.202 local terms energy: -102.605652 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -22.442 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: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -331.059905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.059905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.059905 (E_RNA) where: Base-Base interactions energy: -219.091 where: short stacking energy: -102.400 Base-Backbone interact. energy: -0.541 local terms energy: -111.427701 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -26.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -332.143477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.143477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.143477 (E_RNA) where: Base-Base interactions energy: -220.354 where: short stacking energy: -102.411 Base-Backbone interact. energy: -0.310 local terms energy: -111.479307 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -30.145 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: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -346.269673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.269673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.269673 (E_RNA) where: Base-Base interactions energy: -239.712 where: short stacking energy: -107.351 Base-Backbone interact. energy: -0.558 local terms energy: -105.999554 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -25.572 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: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -320.162424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.162424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.162424 (E_RNA) where: Base-Base interactions energy: -217.998 where: short stacking energy: -101.887 Base-Backbone interact. energy: -0.088 local terms energy: -102.076237 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -25.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -281.174676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.174676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.174676 (E_RNA) where: Base-Base interactions energy: -190.628 where: short stacking energy: -77.181 Base-Backbone interact. energy: -0.499 local terms energy: -90.047508 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -14.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -118.555873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.555873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.555873 (E_RNA) where: Base-Base interactions energy: -36.983 where: short stacking energy: -36.983 Base-Backbone interact. energy: -0.357 local terms energy: -81.216112 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: 0.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -107.540400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.540400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.540400 (E_RNA) where: Base-Base interactions energy: -48.383 where: short stacking energy: -39.241 Base-Backbone interact. energy: -0.267 local terms energy: -58.890371 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: 3.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -379.326752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.326752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.326752 (E_RNA) where: Base-Base interactions energy: -256.774 where: short stacking energy: -121.949 Base-Backbone interact. energy: -0.004 local terms energy: -122.547865 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -31.646 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: 105 Temperature: 0.950000 Total energy: -374.166219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.166219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.166219 (E_RNA) where: Base-Base interactions energy: -259.944 where: short stacking energy: -104.731 Base-Backbone interact. energy: -0.729 local terms energy: -113.492565 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -25.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -363.415357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.415357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.415357 (E_RNA) where: Base-Base interactions energy: -242.175 where: short stacking energy: -116.299 Base-Backbone interact. energy: -0.033 local terms energy: -121.207528 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -33.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -335.723342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.723342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.723342 (E_RNA) where: Base-Base interactions energy: -229.146 where: short stacking energy: -113.256 Base-Backbone interact. energy: -0.054 local terms energy: -106.522707 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -32.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -328.839990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.839990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.839990 (E_RNA) where: Base-Base interactions energy: -221.143 where: short stacking energy: -89.649 Base-Backbone interact. energy: 1.573 local terms energy: -109.270386 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -25.898 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: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -346.996642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.996642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.996642 (E_RNA) where: Base-Base interactions energy: -232.219 where: short stacking energy: -96.210 Base-Backbone interact. energy: -0.323 local terms energy: -114.454334 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -27.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -283.840120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.840120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.840120 (E_RNA) where: Base-Base interactions energy: -199.781 where: short stacking energy: -83.254 Base-Backbone interact. energy: -0.296 local terms energy: -83.762831 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -8.918 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: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -278.727619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.727619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.727619 (E_RNA) where: Base-Base interactions energy: -183.242 where: short stacking energy: -71.805 Base-Backbone interact. energy: -0.701 local terms energy: -94.784859 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -20.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -125.921480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.921480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.921480 (E_RNA) where: Base-Base interactions energy: -48.504 where: short stacking energy: -41.504 Base-Backbone interact. energy: -0.384 local terms energy: -77.033885 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -2.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -114.609792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.609792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.609792 (E_RNA) where: Base-Base interactions energy: -49.251 where: short stacking energy: -49.172 Base-Backbone interact. energy: -0.854 local terms energy: -64.504804 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -12.449 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: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -376.411479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.411479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.411479 (E_RNA) where: Base-Base interactions energy: -254.543 where: short stacking energy: -114.635 Base-Backbone interact. energy: 0.694 local terms energy: -122.562855 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -32.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -380.733726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.733726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.733726 (E_RNA) where: Base-Base interactions energy: -270.888 where: short stacking energy: -112.627 Base-Backbone interact. energy: -2.115 local terms energy: -107.730840 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -29.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -365.221650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.221650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.221650 (E_RNA) where: Base-Base interactions energy: -243.829 where: short stacking energy: -112.743 Base-Backbone interact. energy: -0.460 local terms energy: -120.931992 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -28.046 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: 106 Temperature: 1.050000 Total energy: -316.870772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.870772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.870772 (E_RNA) where: Base-Base interactions energy: -204.741 where: short stacking energy: -94.825 Base-Backbone interact. energy: -0.010 local terms energy: -112.119238 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -25.195 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: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -345.600950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.600950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.600950 (E_RNA) where: Base-Base interactions energy: -249.631 where: short stacking energy: -96.916 Base-Backbone interact. energy: 0.687 local terms energy: -96.656049 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -22.229 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: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -339.267610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.267610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.267610 (E_RNA) where: Base-Base interactions energy: -242.395 where: short stacking energy: -98.860 Base-Backbone interact. energy: -0.654 local terms energy: -96.218396 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -23.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -308.202551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.202551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.202551 (E_RNA) where: Base-Base interactions energy: -202.104 where: short stacking energy: -96.842 Base-Backbone interact. energy: -0.090 local terms energy: -106.009215 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -24.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -282.860873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.860873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.860873 (E_RNA) where: Base-Base interactions energy: -185.546 where: short stacking energy: -81.763 Base-Backbone interact. energy: -0.376 local terms energy: -96.938981 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -130.985901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.985901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.985901 (E_RNA) where: Base-Base interactions energy: -49.376 where: short stacking energy: -37.010 Base-Backbone interact. energy: -0.383 local terms energy: -81.227191 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -12.091 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -7.063 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: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -106.965996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.965996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.965996 (E_RNA) where: Base-Base interactions energy: -49.663 where: short stacking energy: -48.135 Base-Backbone interact. energy: 2.042 local terms energy: -59.344775 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -5.390 tors. eta vs tors. theta energy: -0.334 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: 107 Temperature: 0.900000 Total energy: -377.804955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.804955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.804955 (E_RNA) where: Base-Base interactions energy: -257.319 where: short stacking energy: -116.538 Base-Backbone interact. energy: 0.415 local terms energy: -120.900922 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -33.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -380.931353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.931353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.931353 (E_RNA) where: Base-Base interactions energy: -262.495 where: short stacking energy: -108.246 Base-Backbone interact. energy: -0.603 local terms energy: -117.833265 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -25.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -376.772296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.772296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.772296 (E_RNA) where: Base-Base interactions energy: -256.494 where: short stacking energy: -118.955 Base-Backbone interact. energy: 0.388 local terms energy: -120.666736 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -32.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -347.992436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.992436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.992436 (E_RNA) where: Base-Base interactions energy: -238.427 where: short stacking energy: -92.970 Base-Backbone interact. energy: 0.116 local terms energy: -109.681228 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -25.153 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: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -310.325507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.325507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.325507 (E_RNA) where: Base-Base interactions energy: -209.453 where: short stacking energy: -99.557 Base-Backbone interact. energy: -0.111 local terms energy: -100.761750 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -21.939 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: 107 Temperature: 1.150000 Total energy: -344.753956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.753956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.753956 (E_RNA) where: Base-Base interactions energy: -244.579 where: short stacking energy: -101.302 Base-Backbone interact. energy: 0.450 local terms energy: -100.625034 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -298.316524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.316524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.316524 (E_RNA) where: Base-Base interactions energy: -189.157 where: short stacking energy: -81.280 Base-Backbone interact. energy: -0.031 local terms energy: -109.128525 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -22.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -281.510653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.510653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.510653 (E_RNA) where: Base-Base interactions energy: -185.562 where: short stacking energy: -81.084 Base-Backbone interact. energy: -0.440 local terms energy: -95.508447 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -20.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -118.134598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.134598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.134598 (E_RNA) where: Base-Base interactions energy: -39.887 where: short stacking energy: -38.718 Base-Backbone interact. energy: -1.559 local terms energy: -76.688946 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -11.559 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -9.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -120.903288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.903288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.903288 (E_RNA) where: Base-Base interactions energy: -51.119 where: short stacking energy: -32.248 Base-Backbone interact. energy: -0.194 local terms energy: -69.589840 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -6.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -378.248391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.248391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.248391 (E_RNA) where: Base-Base interactions energy: -258.646 where: short stacking energy: -107.144 Base-Backbone interact. energy: -0.607 local terms energy: -118.995158 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -31.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -371.310693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.310693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.310693 (E_RNA) where: Base-Base interactions energy: -253.312 where: short stacking energy: -105.620 Base-Backbone interact. energy: -0.692 local terms energy: -117.306670 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -34.768 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: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -367.376357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.376357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.376357 (E_RNA) where: Base-Base interactions energy: -257.133 where: short stacking energy: -97.210 Base-Backbone interact. energy: -1.971 local terms energy: -108.272158 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -25.729 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: 108 Temperature: 1.050000 Total energy: -349.529416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.529416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.529416 (E_RNA) where: Base-Base interactions energy: -227.510 where: short stacking energy: -109.375 Base-Backbone interact. energy: -0.179 local terms energy: -121.841051 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -29.914 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: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -348.759068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.759068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.759068 (E_RNA) where: Base-Base interactions energy: -246.241 where: short stacking energy: -101.029 Base-Backbone interact. energy: 0.425 local terms energy: -102.943704 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -22.523 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: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -303.998717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.998717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.998717 (E_RNA) where: Base-Base interactions energy: -202.961 where: short stacking energy: -86.188 Base-Backbone interact. energy: -0.994 local terms energy: -100.043662 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -22.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -302.520937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.520937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.520937 (E_RNA) where: Base-Base interactions energy: -191.461 where: short stacking energy: -82.755 Base-Backbone interact. energy: -0.818 local terms energy: -110.241318 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -20.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -288.466306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.466306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.466306 (E_RNA) where: Base-Base interactions energy: -195.229 where: short stacking energy: -75.359 Base-Backbone interact. energy: 0.029 local terms energy: -93.266260 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -23.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -123.520506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.520506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.520506 (E_RNA) where: Base-Base interactions energy: -49.636 where: short stacking energy: -48.763 Base-Backbone interact. energy: -0.306 local terms energy: -73.578315 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -5.037 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: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -112.241524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.241524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.241524 (E_RNA) where: Base-Base interactions energy: -41.767 where: short stacking energy: -22.253 Base-Backbone interact. energy: -0.793 local terms energy: -69.682029 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: 1.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -386.465257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.465257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.465257 (E_RNA) where: Base-Base interactions energy: -259.933 where: short stacking energy: -109.861 Base-Backbone interact. energy: -0.293 local terms energy: -126.239350 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -31.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -369.472045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.472045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.472045 (E_RNA) where: Base-Base interactions energy: -255.616 where: short stacking energy: -102.299 Base-Backbone interact. energy: -0.152 local terms energy: -113.703865 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -22.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -368.467510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.467510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.467510 (E_RNA) where: Base-Base interactions energy: -247.225 where: short stacking energy: -117.252 Base-Backbone interact. energy: -0.002 local terms energy: -121.240545 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -32.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -363.323832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.323832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.323832 (E_RNA) where: Base-Base interactions energy: -245.845 where: short stacking energy: -101.120 Base-Backbone interact. energy: -0.161 local terms energy: -117.318194 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -28.027 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: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -345.647263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.647263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.647263 (E_RNA) where: Base-Base interactions energy: -243.979 where: short stacking energy: -115.373 Base-Backbone interact. energy: 0.178 local terms energy: -101.846477 where: bonds (distance) C4'-P energy: -12.109 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -19.273 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: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -287.537644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.537644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.537644 (E_RNA) where: Base-Base interactions energy: -190.943 where: short stacking energy: -81.768 Base-Backbone interact. energy: -0.598 local terms energy: -95.996797 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -24.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -329.470732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.470732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.470732 (E_RNA) where: Base-Base interactions energy: -219.824 where: short stacking energy: -90.140 Base-Backbone interact. energy: -0.461 local terms energy: -109.184876 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -23.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -316.605266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.605266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.605266 (E_RNA) where: Base-Base interactions energy: -212.997 where: short stacking energy: -100.536 Base-Backbone interact. energy: -0.095 local terms energy: -103.513084 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -28.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -117.023461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.023461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.023461 (E_RNA) where: Base-Base interactions energy: -48.175 where: short stacking energy: -35.737 Base-Backbone interact. energy: -0.541 local terms energy: -68.307243 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -0.752 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: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -110.447192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.447192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.447192 (E_RNA) where: Base-Base interactions energy: -37.089 where: short stacking energy: -34.855 Base-Backbone interact. energy: -0.609 local terms energy: -72.748626 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: 2.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -381.617750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.617750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.617750 (E_RNA) where: Base-Base interactions energy: -260.269 where: short stacking energy: -111.446 Base-Backbone interact. energy: -1.789 local terms energy: -119.560074 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -30.100 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: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -362.079441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.079441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.079441 (E_RNA) where: Base-Base interactions energy: -251.270 where: short stacking energy: -94.934 Base-Backbone interact. energy: -0.744 local terms energy: -110.064921 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -23.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -361.707078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.707078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.707078 (E_RNA) where: Base-Base interactions energy: -245.687 where: short stacking energy: -113.326 Base-Backbone interact. energy: -0.012 local terms energy: -116.007779 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -350.048617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.048617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.048617 (E_RNA) where: Base-Base interactions energy: -236.897 where: short stacking energy: -108.084 Base-Backbone interact. energy: -0.736 local terms energy: -112.415396 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -28.548 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: 110 Temperature: 1.100000 Total energy: -346.137109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.137109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.137109 (E_RNA) where: Base-Base interactions energy: -229.469 where: short stacking energy: -106.577 Base-Backbone interact. energy: -0.044 local terms energy: -116.624549 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -29.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -316.804952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.804952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.804952 (E_RNA) where: Base-Base interactions energy: -215.615 where: short stacking energy: -98.194 Base-Backbone interact. energy: -0.151 local terms energy: -101.038749 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -26.068 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: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -314.674160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.674160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.674160 (E_RNA) where: Base-Base interactions energy: -213.766 where: short stacking energy: -86.794 Base-Backbone interact. energy: -0.832 local terms energy: -100.076585 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -23.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -291.336872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.336872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.336872 (E_RNA) where: Base-Base interactions energy: -194.485 where: short stacking energy: -83.952 Base-Backbone interact. energy: -0.118 local terms energy: -96.733653 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -22.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -112.938066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.938066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.938066 (E_RNA) where: Base-Base interactions energy: -33.979 where: short stacking energy: -33.417 Base-Backbone interact. energy: -0.674 local terms energy: -78.285162 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: 6.857 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: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -113.249975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.249975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.249975 (E_RNA) where: Base-Base interactions energy: -39.300 where: short stacking energy: -33.229 Base-Backbone interact. energy: -0.653 local terms energy: -73.297148 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -3.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -375.759872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.759872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.759872 (E_RNA) where: Base-Base interactions energy: -259.750 where: short stacking energy: -112.526 Base-Backbone interact. energy: -0.982 local terms energy: -115.027566 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -27.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -371.558185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.558185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.558185 (E_RNA) where: Base-Base interactions energy: -245.740 where: short stacking energy: -116.423 Base-Backbone interact. energy: 0.467 local terms energy: -126.285312 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -32.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -360.492111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.492111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.492111 (E_RNA) where: Base-Base interactions energy: -259.146 where: short stacking energy: -109.542 Base-Backbone interact. energy: -0.548 local terms energy: -100.798309 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -24.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -359.589493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.589493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.589493 (E_RNA) where: Base-Base interactions energy: -246.669 where: short stacking energy: -113.949 Base-Backbone interact. energy: -0.093 local terms energy: -112.827551 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -29.586 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: 111 Temperature: 1.100000 Total energy: -367.714718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.714718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.714718 (E_RNA) where: Base-Base interactions energy: -258.927 where: short stacking energy: -109.816 Base-Backbone interact. energy: -0.641 local terms energy: -108.147246 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -22.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -329.095937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.095937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.095937 (E_RNA) where: Base-Base interactions energy: -218.297 where: short stacking energy: -98.329 Base-Backbone interact. energy: 2.628 local terms energy: -113.426587 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -28.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -283.771578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.771578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.771578 (E_RNA) where: Base-Base interactions energy: -191.157 where: short stacking energy: -80.186 Base-Backbone interact. energy: -0.212 local terms energy: -92.403225 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -17.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -288.218979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.218979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.218979 (E_RNA) where: Base-Base interactions energy: -186.285 where: short stacking energy: -81.636 Base-Backbone interact. energy: 1.510 local terms energy: -103.443559 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -27.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -137.881968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.881968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.881968 (E_RNA) where: Base-Base interactions energy: -62.812 where: short stacking energy: -49.202 Base-Backbone interact. energy: 0.856 local terms energy: -75.926251 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -3.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -105.691930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.691930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.691930 (E_RNA) where: Base-Base interactions energy: -39.850 where: short stacking energy: -35.688 Base-Backbone interact. energy: -0.998 local terms energy: -64.844236 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -12.250 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -0.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -379.854308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.854308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.854308 (E_RNA) where: Base-Base interactions energy: -258.262 where: short stacking energy: -110.612 Base-Backbone interact. energy: -1.866 local terms energy: -119.726326 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -28.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -376.236485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.236485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.236485 (E_RNA) where: Base-Base interactions energy: -250.040 where: short stacking energy: -121.687 Base-Backbone interact. energy: -0.277 local terms energy: -125.919262 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -33.739 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: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -357.397885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.397885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.397885 (E_RNA) where: Base-Base interactions energy: -247.935 where: short stacking energy: -104.100 Base-Backbone interact. energy: -1.442 local terms energy: -108.020747 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -25.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -363.416361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.416361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.416361 (E_RNA) where: Base-Base interactions energy: -242.862 where: short stacking energy: -115.115 Base-Backbone interact. energy: -0.602 local terms energy: -119.951921 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -35.255 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: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -355.518719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.518719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.518719 (E_RNA) where: Base-Base interactions energy: -256.297 where: short stacking energy: -98.581 Base-Backbone interact. energy: -0.811 local terms energy: -98.411469 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -20.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -303.305806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.305806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.305806 (E_RNA) where: Base-Base interactions energy: -201.454 where: short stacking energy: -96.234 Base-Backbone interact. energy: -0.032 local terms energy: -101.819669 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -26.764 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: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -290.162788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.162788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.162788 (E_RNA) where: Base-Base interactions energy: -198.095 where: short stacking energy: -73.025 Base-Backbone interact. energy: -0.307 local terms energy: -91.761281 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -18.204 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: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -252.307112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.307112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.307112 (E_RNA) where: Base-Base interactions energy: -163.868 where: short stacking energy: -68.210 Base-Backbone interact. energy: 0.041 local terms energy: -88.479698 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -12.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -141.304029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.304029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.304029 (E_RNA) where: Base-Base interactions energy: -51.460 where: short stacking energy: -49.477 Base-Backbone interact. energy: -0.214 local terms energy: -89.630273 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -9.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -107.743468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.743468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.743468 (E_RNA) where: Base-Base interactions energy: -31.749 where: short stacking energy: -25.436 Base-Backbone interact. energy: -0.066 local terms energy: -75.928962 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: 4.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -369.028042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.028042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.028042 (E_RNA) where: Base-Base interactions energy: -246.782 where: short stacking energy: -107.512 Base-Backbone interact. energy: -0.807 local terms energy: -121.438931 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -28.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -379.556460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.556460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.556460 (E_RNA) where: Base-Base interactions energy: -242.629 where: short stacking energy: -111.299 Base-Backbone interact. energy: -0.798 local terms energy: -136.129673 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -341.392955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.392955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.392955 (E_RNA) where: Base-Base interactions energy: -240.375 where: short stacking energy: -107.579 Base-Backbone interact. energy: -0.666 local terms energy: -100.352154 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -24.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -358.668672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.668672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.668672 (E_RNA) where: Base-Base interactions energy: -240.466 where: short stacking energy: -103.031 Base-Backbone interact. energy: -0.573 local terms energy: -117.630304 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -26.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -358.284413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.284413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.284413 (E_RNA) where: Base-Base interactions energy: -240.422 where: short stacking energy: -107.470 Base-Backbone interact. energy: 0.214 local terms energy: -118.075577 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -31.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -309.224647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.224647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.224647 (E_RNA) where: Base-Base interactions energy: -212.194 where: short stacking energy: -99.712 Base-Backbone interact. energy: 0.378 local terms energy: -97.409118 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -27.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -290.489885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.489885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.489885 (E_RNA) where: Base-Base interactions energy: -204.046 where: short stacking energy: -84.272 Base-Backbone interact. energy: -0.359 local terms energy: -86.084417 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: -14.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -295.433719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.433719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.433719 (E_RNA) where: Base-Base interactions energy: -190.258 where: short stacking energy: -87.153 Base-Backbone interact. energy: -0.417 local terms energy: -104.758257 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -19.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -125.321478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.321478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.321478 (E_RNA) where: Base-Base interactions energy: -49.160 where: short stacking energy: -36.389 Base-Backbone interact. energy: -1.072 local terms energy: -75.088849 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -114.502356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.502356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.502356 (E_RNA) where: Base-Base interactions energy: -39.952 where: short stacking energy: -28.885 Base-Backbone interact. energy: 0.061 local terms energy: -74.611102 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -3.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -395.120084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.120084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.120084 (E_RNA) where: Base-Base interactions energy: -265.572 where: short stacking energy: -129.174 Base-Backbone interact. energy: -0.625 local terms energy: -128.923743 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -361.171755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.171755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.171755 (E_RNA) where: Base-Base interactions energy: -249.399 where: short stacking energy: -104.925 Base-Backbone interact. energy: -1.878 local terms energy: -109.895073 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -23.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -362.408914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.408914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.408914 (E_RNA) where: Base-Base interactions energy: -255.434 where: short stacking energy: -107.729 Base-Backbone interact. energy: -0.432 local terms energy: -106.542837 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -20.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -352.021456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.021456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.021456 (E_RNA) where: Base-Base interactions energy: -249.455 where: short stacking energy: -90.524 Base-Backbone interact. energy: -0.244 local terms energy: -102.322337 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -25.604 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: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -353.587486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.587486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.587486 (E_RNA) where: Base-Base interactions energy: -250.879 where: short stacking energy: -111.656 Base-Backbone interact. energy: -0.052 local terms energy: -102.656458 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -29.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -307.743730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.743730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.743730 (E_RNA) where: Base-Base interactions energy: -201.791 where: short stacking energy: -96.191 Base-Backbone interact. energy: -0.382 local terms energy: -105.570421 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -26.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -291.827010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.827010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.827010 (E_RNA) where: Base-Base interactions energy: -183.436 where: short stacking energy: -95.510 Base-Backbone interact. energy: -0.160 local terms energy: -108.230519 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -24.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -273.143102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.143102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.143102 (E_RNA) where: Base-Base interactions energy: -174.555 where: short stacking energy: -83.706 Base-Backbone interact. energy: -0.362 local terms energy: -98.226032 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -17.311 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: 114 Temperature: 1.300000 Total energy: -144.215847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.215847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.215847 (E_RNA) where: Base-Base interactions energy: -70.976 where: short stacking energy: -43.627 Base-Backbone interact. energy: -0.603 local terms energy: -72.637170 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -11.642 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -6.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -108.869626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.869626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.869626 (E_RNA) where: Base-Base interactions energy: -45.213 where: short stacking energy: -24.150 Base-Backbone interact. energy: -1.038 local terms energy: -62.618673 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -6.232 tors. eta vs tors. theta energy: 3.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -386.991889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.991889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.991889 (E_RNA) where: Base-Base interactions energy: -271.635 where: short stacking energy: -131.570 Base-Backbone interact. energy: -0.002 local terms energy: -115.355641 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -367.394012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.394012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.394012 (E_RNA) where: Base-Base interactions energy: -261.350 where: short stacking energy: -114.730 Base-Backbone interact. energy: 0.819 local terms energy: -106.862844 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -25.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -378.518712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.518712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.518712 (E_RNA) where: Base-Base interactions energy: -265.115 where: short stacking energy: -111.358 Base-Backbone interact. energy: -0.237 local terms energy: -113.167010 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -25.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -361.034147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.034147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.034147 (E_RNA) where: Base-Base interactions energy: -248.433 where: short stacking energy: -114.039 Base-Backbone interact. energy: -0.672 local terms energy: -111.929200 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -34.527 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: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -341.926473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.926473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.926473 (E_RNA) where: Base-Base interactions energy: -237.610 where: short stacking energy: -97.590 Base-Backbone interact. energy: -0.300 local terms energy: -104.016913 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -24.476 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: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -309.560222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.560222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.560222 (E_RNA) where: Base-Base interactions energy: -201.789 where: short stacking energy: -98.684 Base-Backbone interact. energy: -0.246 local terms energy: -107.524752 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -25.749 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: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -297.611391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.611391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.611391 (E_RNA) where: Base-Base interactions energy: -196.057 where: short stacking energy: -100.380 Base-Backbone interact. energy: -1.492 local terms energy: -100.062380 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -27.125 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: 115 Temperature: 1.250000 Total energy: -273.876406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.876406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.876406 (E_RNA) where: Base-Base interactions energy: -187.789 where: short stacking energy: -82.039 Base-Backbone interact. energy: 4.547 local terms energy: -90.634763 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -11.021 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -18.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -159.534572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.534572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.534572 (E_RNA) where: Base-Base interactions energy: -100.824 where: short stacking energy: -43.549 Base-Backbone interact. energy: -0.784 local terms energy: -57.926918 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -4.821 tors. eta vs tors. theta energy: 3.170 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: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -131.343182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.343182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.343182 (E_RNA) where: Base-Base interactions energy: -44.962 where: short stacking energy: -38.165 Base-Backbone interact. energy: -0.633 local terms energy: -85.748670 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -1.266 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: 116 Temperature: 0.900000 Total energy: -378.641688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.641688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.641688 (E_RNA) where: Base-Base interactions energy: -263.317 where: short stacking energy: -127.679 Base-Backbone interact. energy: -0.170 local terms energy: -115.154003 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -375.596134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.596134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.596134 (E_RNA) where: Base-Base interactions energy: -251.916 where: short stacking energy: -112.607 Base-Backbone interact. energy: -0.867 local terms energy: -122.812848 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -30.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -366.055108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.055108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.055108 (E_RNA) where: Base-Base interactions energy: -246.022 where: short stacking energy: -112.549 Base-Backbone interact. energy: -0.028 local terms energy: -120.005609 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -32.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -354.620986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.620986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.620986 (E_RNA) where: Base-Base interactions energy: -246.168 where: short stacking energy: -107.784 Base-Backbone interact. energy: -0.622 local terms energy: -107.830363 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -25.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -325.185448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.185448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.185448 (E_RNA) where: Base-Base interactions energy: -213.908 where: short stacking energy: -85.106 Base-Backbone interact. energy: -0.250 local terms energy: -111.027551 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -24.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -286.388708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.388708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.388708 (E_RNA) where: Base-Base interactions energy: -183.814 where: short stacking energy: -85.245 Base-Backbone interact. energy: -0.235 local terms energy: -102.339631 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -24.444 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: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -277.507292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.507292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.507292 (E_RNA) where: Base-Base interactions energy: -178.387 where: short stacking energy: -79.393 Base-Backbone interact. energy: -0.178 local terms energy: -98.943057 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -13.868 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: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -291.275220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.275220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.275220 (E_RNA) where: Base-Base interactions energy: -191.201 where: short stacking energy: -83.462 Base-Backbone interact. energy: 1.867 local terms energy: -101.940724 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -20.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -117.224603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.224603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.224603 (E_RNA) where: Base-Base interactions energy: -44.439 where: short stacking energy: -38.332 Base-Backbone interact. energy: -0.166 local terms energy: -72.619198 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -10.225 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: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -162.067441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.067441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.067441 (E_RNA) where: Base-Base interactions energy: -104.178 where: short stacking energy: -41.905 Base-Backbone interact. energy: 0.086 local terms energy: -57.975370 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -9.419 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -2.855 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: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -384.965254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.965254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.965254 (E_RNA) where: Base-Base interactions energy: -260.844 where: short stacking energy: -123.466 Base-Backbone interact. energy: -0.105 local terms energy: -124.016879 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -34.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -378.121045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.121045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.121045 (E_RNA) where: Base-Base interactions energy: -251.212 where: short stacking energy: -122.443 Base-Backbone interact. energy: -0.003 local terms energy: -126.905768 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -360.840487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.840487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.840487 (E_RNA) where: Base-Base interactions energy: -253.025 where: short stacking energy: -112.834 Base-Backbone interact. energy: -0.342 local terms energy: -107.473213 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -23.346 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: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -363.650911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.650911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.650911 (E_RNA) where: Base-Base interactions energy: -247.828 where: short stacking energy: -108.972 Base-Backbone interact. energy: -0.206 local terms energy: -115.616737 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -29.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -328.296686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.296686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.296686 (E_RNA) where: Base-Base interactions energy: -216.222 where: short stacking energy: -80.015 Base-Backbone interact. energy: 0.675 local terms energy: -112.749720 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -25.406 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: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -287.363574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.363574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.363574 (E_RNA) where: Base-Base interactions energy: -186.872 where: short stacking energy: -92.877 Base-Backbone interact. energy: -0.335 local terms energy: -100.156379 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -15.407 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: 117 Temperature: 1.200000 Total energy: -293.045958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.045958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.045958 (E_RNA) where: Base-Base interactions energy: -193.911 where: short stacking energy: -103.272 Base-Backbone interact. energy: -0.323 local terms energy: -98.812222 where: bonds (distance) C4'-P energy: -9.836 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -27.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -283.645191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.645191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.645191 (E_RNA) where: Base-Base interactions energy: -184.146 where: short stacking energy: -90.841 Base-Backbone interact. energy: -0.444 local terms energy: -99.055792 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -25.115 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: 117 Temperature: 1.300000 Total energy: -141.104885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.104885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.104885 (E_RNA) where: Base-Base interactions energy: -76.287 where: short stacking energy: -32.764 Base-Backbone interact. energy: -0.483 local terms energy: -64.334936 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: 4.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -126.248549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.248549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.248549 (E_RNA) where: Base-Base interactions energy: -62.419 where: short stacking energy: -44.861 Base-Backbone interact. energy: -0.614 local terms energy: -63.215568 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -5.605 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: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -388.480024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.480024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.480024 (E_RNA) where: Base-Base interactions energy: -256.768 where: short stacking energy: -126.455 Base-Backbone interact. energy: -0.157 local terms energy: -131.554092 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -36.228 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: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -367.403749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.403749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.403749 (E_RNA) where: Base-Base interactions energy: -248.839 where: short stacking energy: -114.331 Base-Backbone interact. energy: -0.028 local terms energy: -118.536038 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -30.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -363.283346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.283346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.283346 (E_RNA) where: Base-Base interactions energy: -256.355 where: short stacking energy: -112.199 Base-Backbone interact. energy: -0.558 local terms energy: -106.370625 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -25.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -353.769857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.769857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.769857 (E_RNA) where: Base-Base interactions energy: -238.620 where: short stacking energy: -105.801 Base-Backbone interact. energy: -0.105 local terms energy: -115.045230 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -314.088352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.088352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.088352 (E_RNA) where: Base-Base interactions energy: -203.328 where: short stacking energy: -95.846 Base-Backbone interact. energy: -0.046 local terms energy: -110.714428 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -28.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -322.283425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.283425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.283425 (E_RNA) where: Base-Base interactions energy: -222.339 where: short stacking energy: -87.926 Base-Backbone interact. energy: -0.252 local terms energy: -99.691782 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -20.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -264.345630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.345630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.345630 (E_RNA) where: Base-Base interactions energy: -162.279 where: short stacking energy: -71.956 Base-Backbone interact. energy: -0.265 local terms energy: -101.801007 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -14.826 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: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -289.757755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.757755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.757755 (E_RNA) where: Base-Base interactions energy: -189.238 where: short stacking energy: -84.265 Base-Backbone interact. energy: -0.158 local terms energy: -100.361938 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -23.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -125.184806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.184806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.184806 (E_RNA) where: Base-Base interactions energy: -63.904 where: short stacking energy: -39.432 Base-Backbone interact. energy: -1.153 local terms energy: -60.128503 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -13.023 flat angles P-C4'-P energy: -3.022 tors. eta vs tors. theta energy: -4.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -111.414124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.414124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.414124 (E_RNA) where: Base-Base interactions energy: -31.644 where: short stacking energy: -31.208 Base-Backbone interact. energy: -0.650 local terms energy: -79.120299 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -2.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -383.983571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.983571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.983571 (E_RNA) where: Base-Base interactions energy: -253.734 where: short stacking energy: -125.683 Base-Backbone interact. energy: -0.087 local terms energy: -130.162620 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -371.117291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.117291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.117291 (E_RNA) where: Base-Base interactions energy: -264.063 where: short stacking energy: -105.626 Base-Backbone interact. energy: -0.672 local terms energy: -106.382273 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -23.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -367.712240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.712240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.712240 (E_RNA) where: Base-Base interactions energy: -246.528 where: short stacking energy: -114.428 Base-Backbone interact. energy: -0.466 local terms energy: -120.717875 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -33.227 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: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -340.216504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.216504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.216504 (E_RNA) where: Base-Base interactions energy: -237.644 where: short stacking energy: -84.377 Base-Backbone interact. energy: -0.562 local terms energy: -102.010366 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -18.181 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: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -319.534510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.534510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.534510 (E_RNA) where: Base-Base interactions energy: -213.674 where: short stacking energy: -95.864 Base-Backbone interact. energy: -0.082 local terms energy: -105.778897 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -24.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -320.307054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.307054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.307054 (E_RNA) where: Base-Base interactions energy: -219.239 where: short stacking energy: -89.842 Base-Backbone interact. energy: -0.042 local terms energy: -101.026289 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -23.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -290.279393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.279393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.279393 (E_RNA) where: Base-Base interactions energy: -193.028 where: short stacking energy: -86.134 Base-Backbone interact. energy: -0.139 local terms energy: -97.112708 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -18.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -270.553999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.553999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.553999 (E_RNA) where: Base-Base interactions energy: -176.977 where: short stacking energy: -79.887 Base-Backbone interact. energy: -0.238 local terms energy: -93.339115 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -18.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -116.864955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.864955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.864955 (E_RNA) where: Base-Base interactions energy: -38.942 where: short stacking energy: -26.290 Base-Backbone interact. energy: -0.070 local terms energy: -77.853234 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -17.510 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: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -112.452616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.452616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.452616 (E_RNA) where: Base-Base interactions energy: -32.056 where: short stacking energy: -30.937 Base-Backbone interact. energy: 0.323 local terms energy: -80.719924 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -3.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -372.616996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.616996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.616996 (E_RNA) where: Base-Base interactions energy: -247.891 where: short stacking energy: -120.799 Base-Backbone interact. energy: -0.504 local terms energy: -124.221467 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -35.511 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: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -375.636788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.636788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.636788 (E_RNA) where: Base-Base interactions energy: -258.951 where: short stacking energy: -113.621 Base-Backbone interact. energy: -0.124 local terms energy: -116.561263 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -32.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -370.280643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.280643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.280643 (E_RNA) where: Base-Base interactions energy: -250.405 where: short stacking energy: -110.761 Base-Backbone interact. energy: 0.619 local terms energy: -120.494194 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -28.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -367.582123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.582123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.582123 (E_RNA) where: Base-Base interactions energy: -243.224 where: short stacking energy: -118.613 Base-Backbone interact. energy: 0.941 local terms energy: -125.298609 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -330.305832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.305832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.305832 (E_RNA) where: Base-Base interactions energy: -228.068 where: short stacking energy: -95.401 Base-Backbone interact. energy: -2.922 local terms energy: -99.315916 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -306.350334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.350334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.350334 (E_RNA) where: Base-Base interactions energy: -205.076 where: short stacking energy: -86.743 Base-Backbone interact. energy: 1.119 local terms energy: -102.392803 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -22.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -278.907699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.907699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.907699 (E_RNA) where: Base-Base interactions energy: -190.604 where: short stacking energy: -74.404 Base-Backbone interact. energy: -0.741 local terms energy: -87.563132 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -16.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -287.909089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.909089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.909089 (E_RNA) where: Base-Base interactions energy: -194.116 where: short stacking energy: -85.290 Base-Backbone interact. energy: -0.086 local terms energy: -93.707137 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -1.807 tors. eta vs tors. theta energy: -16.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -111.269212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.269212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.269212 (E_RNA) where: Base-Base interactions energy: -33.657 where: short stacking energy: -33.296 Base-Backbone interact. energy: -0.076 local terms energy: -77.536161 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -13.261 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -7.116 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: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -120.640977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.640977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.640977 (E_RNA) where: Base-Base interactions energy: -47.992 where: short stacking energy: -29.382 Base-Backbone interact. energy: -0.722 local terms energy: -71.926216 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: 1.491 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: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -358.530788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.530788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.530788 (E_RNA) where: Base-Base interactions energy: -237.223 where: short stacking energy: -107.055 Base-Backbone interact. energy: -0.085 local terms energy: -121.222895 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -28.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -379.508112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.508112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.508112 (E_RNA) where: Base-Base interactions energy: -253.834 where: short stacking energy: -111.933 Base-Backbone interact. energy: -1.834 local terms energy: -123.840228 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -28.611 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: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -366.008218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.008218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.008218 (E_RNA) where: Base-Base interactions energy: -262.872 where: short stacking energy: -97.397 Base-Backbone interact. energy: -0.311 local terms energy: -102.825589 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -23.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -354.701422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.701422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.701422 (E_RNA) where: Base-Base interactions energy: -235.381 where: short stacking energy: -109.265 Base-Backbone interact. energy: -0.058 local terms energy: -119.262608 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -31.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -329.385012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.385012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.385012 (E_RNA) where: Base-Base interactions energy: -228.308 where: short stacking energy: -90.655 Base-Backbone interact. energy: -0.428 local terms energy: -100.648628 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -21.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -270.023145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.023145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.023145 (E_RNA) where: Base-Base interactions energy: -177.406 where: short stacking energy: -77.528 Base-Backbone interact. energy: -0.141 local terms energy: -92.476254 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -7.549 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: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -297.037882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.037882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.037882 (E_RNA) where: Base-Base interactions energy: -193.677 where: short stacking energy: -97.384 Base-Backbone interact. energy: 1.651 local terms energy: -105.011866 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -24.788 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: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -294.912494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.912494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.912494 (E_RNA) where: Base-Base interactions energy: -195.113 where: short stacking energy: -92.076 Base-Backbone interact. energy: -0.067 local terms energy: -99.732350 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -25.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -131.071010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.071010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.071010 (E_RNA) where: Base-Base interactions energy: -56.545 where: short stacking energy: -50.441 Base-Backbone interact. energy: -0.401 local terms energy: -74.124715 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -11.932 flat angles P-C4'-P energy: -13.505 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: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -113.763456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.763456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.763456 (E_RNA) where: Base-Base interactions energy: -52.235 where: short stacking energy: -31.640 Base-Backbone interact. energy: -0.519 local terms energy: -61.009964 where: bonds (distance) C4'-P energy: -10.495 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -7.246 tors. eta vs tors. theta energy: 1.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -382.592972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.592972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.592972 (E_RNA) where: Base-Base interactions energy: -258.544 where: short stacking energy: -114.702 Base-Backbone interact. energy: -0.246 local terms energy: -123.803498 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -26.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -376.193767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.193767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.193767 (E_RNA) where: Base-Base interactions energy: -250.245 where: short stacking energy: -112.716 Base-Backbone interact. energy: -0.560 local terms energy: -125.388790 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -32.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -365.422786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.422786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.422786 (E_RNA) where: Base-Base interactions energy: -256.313 where: short stacking energy: -105.778 Base-Backbone interact. energy: -0.244 local terms energy: -108.865114 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -27.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -359.008792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.008792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.008792 (E_RNA) where: Base-Base interactions energy: -252.245 where: short stacking energy: -103.276 Base-Backbone interact. energy: -0.166 local terms energy: -106.597233 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -22.120 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: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -319.604016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.604016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.604016 (E_RNA) where: Base-Base interactions energy: -223.350 where: short stacking energy: -97.983 Base-Backbone interact. energy: -0.079 local terms energy: -96.175650 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -26.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -278.115790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.115790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.115790 (E_RNA) where: Base-Base interactions energy: -178.755 where: short stacking energy: -80.416 Base-Backbone interact. energy: 0.481 local terms energy: -99.841639 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -16.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -296.491582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.491582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.491582 (E_RNA) where: Base-Base interactions energy: -192.947 where: short stacking energy: -87.718 Base-Backbone interact. energy: 3.022 local terms energy: -106.566233 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -25.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -284.122933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.122933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.122933 (E_RNA) where: Base-Base interactions energy: -186.962 where: short stacking energy: -82.097 Base-Backbone interact. energy: -0.019 local terms energy: -97.141684 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -27.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -117.109939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.109939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.109939 (E_RNA) where: Base-Base interactions energy: -46.313 where: short stacking energy: -46.313 Base-Backbone interact. energy: -0.303 local terms energy: -70.494013 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -1.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -112.768640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.768640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.768640 (E_RNA) where: Base-Base interactions energy: -45.278 where: short stacking energy: -34.401 Base-Backbone interact. energy: -0.511 local terms energy: -66.980366 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -11.588 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -0.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -388.096326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.096326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.096326 (E_RNA) where: Base-Base interactions energy: -270.903 where: short stacking energy: -121.052 Base-Backbone interact. energy: -0.670 local terms energy: -116.523377 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -29.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -364.794556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.794556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.794556 (E_RNA) where: Base-Base interactions energy: -255.822 where: short stacking energy: -120.577 Base-Backbone interact. energy: -0.013 local terms energy: -108.959352 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -35.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -356.619338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.619338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.619338 (E_RNA) where: Base-Base interactions energy: -243.971 where: short stacking energy: -95.973 Base-Backbone interact. energy: -0.097 local terms energy: -112.551172 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -22.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -359.660997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.660997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.660997 (E_RNA) where: Base-Base interactions energy: -252.773 where: short stacking energy: -95.758 Base-Backbone interact. energy: -1.005 local terms energy: -105.883047 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -23.405 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: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -336.953905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.953905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.953905 (E_RNA) where: Base-Base interactions energy: -228.014 where: short stacking energy: -93.122 Base-Backbone interact. energy: -0.549 local terms energy: -108.390698 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -23.927 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: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -286.351293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.351293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.351293 (E_RNA) where: Base-Base interactions energy: -181.861 where: short stacking energy: -88.289 Base-Backbone interact. energy: -0.063 local terms energy: -104.427203 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -16.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -287.011208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.011208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.011208 (E_RNA) where: Base-Base interactions energy: -197.121 where: short stacking energy: -79.277 Base-Backbone interact. energy: -0.763 local terms energy: -89.126870 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -7.003 tors. eta vs tors. theta energy: -22.220 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: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -268.942016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.942016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.942016 (E_RNA) where: Base-Base interactions energy: -168.321 where: short stacking energy: -64.005 Base-Backbone interact. energy: 1.351 local terms energy: -101.971678 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -16.250 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: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -150.372884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.372884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.372884 (E_RNA) where: Base-Base interactions energy: -85.106 where: short stacking energy: -54.280 Base-Backbone interact. energy: -0.339 local terms energy: -64.928015 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -8.136 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -3.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -109.685794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.685794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.685794 (E_RNA) where: Base-Base interactions energy: -30.820 where: short stacking energy: -27.502 Base-Backbone interact. energy: -0.237 local terms energy: -78.628321 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -2.151 tors. eta vs tors. theta energy: -3.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -392.300396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.300396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.300396 (E_RNA) where: Base-Base interactions energy: -270.129 where: short stacking energy: -117.635 Base-Backbone interact. energy: -0.682 local terms energy: -121.489267 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -30.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -379.177994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.177994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.177994 (E_RNA) where: Base-Base interactions energy: -250.800 where: short stacking energy: -110.963 Base-Backbone interact. energy: -0.070 local terms energy: -128.307931 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -361.028669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.028669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.028669 (E_RNA) where: Base-Base interactions energy: -251.635 where: short stacking energy: -95.785 Base-Backbone interact. energy: -0.398 local terms energy: -108.995687 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -22.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -349.608713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.608713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.608713 (E_RNA) where: Base-Base interactions energy: -235.886 where: short stacking energy: -103.417 Base-Backbone interact. energy: -0.047 local terms energy: -113.675525 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -27.321 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: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -362.565831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.565831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.565831 (E_RNA) where: Base-Base interactions energy: -245.075 where: short stacking energy: -110.298 Base-Backbone interact. energy: -2.000 local terms energy: -115.491316 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -29.325 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: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -304.774177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.774177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.774177 (E_RNA) where: Base-Base interactions energy: -192.555 where: short stacking energy: -106.911 Base-Backbone interact. energy: -0.201 local terms energy: -112.018622 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -27.248 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: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -286.345365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.345365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.345365 (E_RNA) where: Base-Base interactions energy: -185.122 where: short stacking energy: -80.934 Base-Backbone interact. energy: 0.346 local terms energy: -101.569483 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -17.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -280.017699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.017699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.017699 (E_RNA) where: Base-Base interactions energy: -180.452 where: short stacking energy: -87.940 Base-Backbone interact. energy: -0.828 local terms energy: -98.738140 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -22.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -121.399335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.399335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.399335 (E_RNA) where: Base-Base interactions energy: -42.077 where: short stacking energy: -40.896 Base-Backbone interact. energy: -1.303 local terms energy: -78.018785 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -5.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -124.309744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.309744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.309744 (E_RNA) where: Base-Base interactions energy: -58.876 where: short stacking energy: -28.079 Base-Backbone interact. energy: -0.172 local terms energy: -65.261881 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -11.373 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: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -385.071310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.071310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.071310 (E_RNA) where: Base-Base interactions energy: -266.131 where: short stacking energy: -114.376 Base-Backbone interact. energy: -1.299 local terms energy: -117.641144 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -28.894 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: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -351.169846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.169846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.169846 (E_RNA) where: Base-Base interactions energy: -241.869 where: short stacking energy: -95.198 Base-Backbone interact. energy: -0.211 local terms energy: -109.090154 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -22.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -361.274532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.274532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.274532 (E_RNA) where: Base-Base interactions energy: -237.476 where: short stacking energy: -116.636 Base-Backbone interact. energy: -0.002 local terms energy: -123.796890 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -361.371487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.371487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.371487 (E_RNA) where: Base-Base interactions energy: -255.114 where: short stacking energy: -96.782 Base-Backbone interact. energy: -0.096 local terms energy: -106.161560 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -28.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -347.501535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.501535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.501535 (E_RNA) where: Base-Base interactions energy: -235.554 where: short stacking energy: -111.422 Base-Backbone interact. energy: -0.075 local terms energy: -111.872316 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -29.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -327.444503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.444503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.444503 (E_RNA) where: Base-Base interactions energy: -224.528 where: short stacking energy: -101.177 Base-Backbone interact. energy: -0.016 local terms energy: -102.900589 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -25.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -274.107344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.107344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.107344 (E_RNA) where: Base-Base interactions energy: -181.783 where: short stacking energy: -71.887 Base-Backbone interact. energy: -0.536 local terms energy: -91.788140 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -16.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -272.046582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.046582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.046582 (E_RNA) where: Base-Base interactions energy: -181.339 where: short stacking energy: -69.196 Base-Backbone interact. energy: -0.818 local terms energy: -89.889137 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -12.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -120.116183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.116183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.116183 (E_RNA) where: Base-Base interactions energy: -45.824 where: short stacking energy: -36.513 Base-Backbone interact. energy: 0.532 local terms energy: -74.823633 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -7.121 tors. eta vs tors. theta energy: -7.833 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: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -115.864069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.864069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.864069 (E_RNA) where: Base-Base interactions energy: -41.221 where: short stacking energy: -34.516 Base-Backbone interact. energy: -0.316 local terms energy: -74.326869 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -2.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -378.892020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.892020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.892020 (E_RNA) where: Base-Base interactions energy: -253.976 where: short stacking energy: -103.915 Base-Backbone interact. energy: -0.564 local terms energy: -124.352214 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -30.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -373.830024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.830024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.830024 (E_RNA) where: Base-Base interactions energy: -259.334 where: short stacking energy: -113.356 Base-Backbone interact. energy: 0.350 local terms energy: -114.846476 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -30.214 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: 126 Temperature: 1.000000 Total energy: -362.202689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.202689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.202689 (E_RNA) where: Base-Base interactions energy: -246.886 where: short stacking energy: -103.072 Base-Backbone interact. energy: -0.317 local terms energy: -114.999389 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -25.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -348.409789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.409789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.409789 (E_RNA) where: Base-Base interactions energy: -227.169 where: short stacking energy: -105.345 Base-Backbone interact. energy: -0.368 local terms energy: -120.872848 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -33.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -350.731512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.731512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.731512 (E_RNA) where: Base-Base interactions energy: -243.669 where: short stacking energy: -107.158 Base-Backbone interact. energy: 1.010 local terms energy: -108.073055 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -28.829 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: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -307.685403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.685403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.685403 (E_RNA) where: Base-Base interactions energy: -197.689 where: short stacking energy: -76.961 Base-Backbone interact. energy: -0.317 local terms energy: -109.678925 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -22.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -287.663699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.663699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.663699 (E_RNA) where: Base-Base interactions energy: -186.933 where: short stacking energy: -78.599 Base-Backbone interact. energy: -1.866 local terms energy: -98.864223 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -16.900 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: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -275.556299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.556299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.556299 (E_RNA) where: Base-Base interactions energy: -184.890 where: short stacking energy: -66.654 Base-Backbone interact. energy: -0.393 local terms energy: -90.272689 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -14.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -135.188358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.188358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.188358 (E_RNA) where: Base-Base interactions energy: -63.413 where: short stacking energy: -52.925 Base-Backbone interact. energy: -0.705 local terms energy: -71.070264 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -13.425 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: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -110.171644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.171644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.171644 (E_RNA) where: Base-Base interactions energy: -42.631 where: short stacking energy: -41.505 Base-Backbone interact. energy: -0.396 local terms energy: -67.144994 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -12.643 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -7.203 tors. eta vs tors. theta energy: -5.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -384.598790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.598790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.598790 (E_RNA) where: Base-Base interactions energy: -268.064 where: short stacking energy: -107.786 Base-Backbone interact. energy: -0.186 local terms energy: -116.348254 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -29.007 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: 127 Temperature: 0.950000 Total energy: -373.247085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.247085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.247085 (E_RNA) where: Base-Base interactions energy: -256.924 where: short stacking energy: -112.580 Base-Backbone interact. energy: 0.807 local terms energy: -117.129626 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -31.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -366.166830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.166830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.166830 (E_RNA) where: Base-Base interactions energy: -254.902 where: short stacking energy: -109.685 Base-Backbone interact. energy: -0.095 local terms energy: -111.169636 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -356.958504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.958504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.958504 (E_RNA) where: Base-Base interactions energy: -242.087 where: short stacking energy: -109.703 Base-Backbone interact. energy: 0.166 local terms energy: -115.038308 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -33.101 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: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -348.424026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.424026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.424026 (E_RNA) where: Base-Base interactions energy: -236.181 where: short stacking energy: -102.935 Base-Backbone interact. energy: -0.186 local terms energy: -112.056985 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -27.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -286.110942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.110942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.110942 (E_RNA) where: Base-Base interactions energy: -182.719 where: short stacking energy: -74.833 Base-Backbone interact. energy: -0.265 local terms energy: -103.126858 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -16.004 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: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -315.379936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.379936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.379936 (E_RNA) where: Base-Base interactions energy: -224.665 where: short stacking energy: -99.118 Base-Backbone interact. energy: -0.169 local terms energy: -90.545251 where: bonds (distance) C4'-P energy: -9.334 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -24.979 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: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -271.166578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.166578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.166578 (E_RNA) where: Base-Base interactions energy: -175.267 where: short stacking energy: -78.744 Base-Backbone interact. energy: 0.935 local terms energy: -96.835036 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -19.626 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: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -129.335315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.335315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.335315 (E_RNA) where: Base-Base interactions energy: -40.439 where: short stacking energy: -35.357 Base-Backbone interact. energy: -0.404 local terms energy: -88.492617 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -6.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -106.091156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.091156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.091156 (E_RNA) where: Base-Base interactions energy: -41.157 where: short stacking energy: -40.998 Base-Backbone interact. energy: -0.445 local terms energy: -64.488580 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -12.763 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -0.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -384.190608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.190608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.190608 (E_RNA) where: Base-Base interactions energy: -264.760 where: short stacking energy: -122.152 Base-Backbone interact. energy: -0.058 local terms energy: -119.372868 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -32.020 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: 128 Temperature: 0.950000 Total energy: -366.697387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.697387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.697387 (E_RNA) where: Base-Base interactions energy: -249.366 where: short stacking energy: -106.135 Base-Backbone interact. energy: -1.554 local terms energy: -115.777477 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -28.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -367.487041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.487041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.487041 (E_RNA) where: Base-Base interactions energy: -246.629 where: short stacking energy: -117.419 Base-Backbone interact. energy: -0.107 local terms energy: -120.750288 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -31.533 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: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -352.945289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.945289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.945289 (E_RNA) where: Base-Base interactions energy: -244.772 where: short stacking energy: -108.326 Base-Backbone interact. energy: -0.977 local terms energy: -107.195842 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -27.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -359.327335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.327335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.327335 (E_RNA) where: Base-Base interactions energy: -244.032 where: short stacking energy: -119.204 Base-Backbone interact. energy: -0.011 local terms energy: -115.283826 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -31.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -314.875578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.875578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.875578 (E_RNA) where: Base-Base interactions energy: -210.307 where: short stacking energy: -100.999 Base-Backbone interact. energy: -0.008 local terms energy: -104.560423 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -30.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -279.271459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.271459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.271459 (E_RNA) where: Base-Base interactions energy: -181.781 where: short stacking energy: -81.152 Base-Backbone interact. energy: -0.235 local terms energy: -97.256131 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -18.897 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: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -268.137828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.137828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.137828 (E_RNA) where: Base-Base interactions energy: -166.253 where: short stacking energy: -74.369 Base-Backbone interact. energy: -0.952 local terms energy: -100.932872 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -16.232 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: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -117.812599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.812599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.812599 (E_RNA) where: Base-Base interactions energy: -45.192 where: short stacking energy: -43.377 Base-Backbone interact. energy: -0.171 local terms energy: -72.449660 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -12.978 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: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -110.791062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.791062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.791062 (E_RNA) where: Base-Base interactions energy: -35.202 where: short stacking energy: -35.202 Base-Backbone interact. energy: 0.293 local terms energy: -75.882337 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -10.723 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: 129 Temperature: 0.900000 Total energy: -390.784125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.784125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.784125 (E_RNA) where: Base-Base interactions energy: -277.248 where: short stacking energy: -114.683 Base-Backbone interact. energy: -0.799 local terms energy: -112.737120 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -28.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -370.061060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.061060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.061060 (E_RNA) where: Base-Base interactions energy: -258.494 where: short stacking energy: -110.418 Base-Backbone interact. energy: -0.974 local terms energy: -110.592616 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -24.569 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: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -370.560280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.560280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.560280 (E_RNA) where: Base-Base interactions energy: -245.692 where: short stacking energy: -113.248 Base-Backbone interact. energy: 0.661 local terms energy: -125.529443 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -32.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -363.910005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.910005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.910005 (E_RNA) where: Base-Base interactions energy: -246.485 where: short stacking energy: -116.365 Base-Backbone interact. energy: -0.009 local terms energy: -117.416173 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -32.237 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: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -344.576375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.576375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.576375 (E_RNA) where: Base-Base interactions energy: -227.986 where: short stacking energy: -94.119 Base-Backbone interact. energy: -0.295 local terms energy: -116.295191 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -25.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -296.854728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.854728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.854728 (E_RNA) where: Base-Base interactions energy: -187.453 where: short stacking energy: -84.274 Base-Backbone interact. energy: -1.581 local terms energy: -107.820813 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -24.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -282.340231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.340231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.340231 (E_RNA) where: Base-Base interactions energy: -189.915 where: short stacking energy: -77.866 Base-Backbone interact. energy: -0.094 local terms energy: -92.331767 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -13.239 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -22.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -282.239048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.239048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.239048 (E_RNA) where: Base-Base interactions energy: -178.602 where: short stacking energy: -81.252 Base-Backbone interact. energy: -0.086 local terms energy: -103.551641 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -20.712 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: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -152.877004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.877004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.877004 (E_RNA) where: Base-Base interactions energy: -82.817 where: short stacking energy: -50.211 Base-Backbone interact. energy: 1.192 local terms energy: -71.252579 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -15.411 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: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -111.084550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.084550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.084550 (E_RNA) where: Base-Base interactions energy: -51.603 where: short stacking energy: -21.235 Base-Backbone interact. energy: 0.250 local terms energy: -59.731339 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: 9.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -388.748745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.748745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.748745 (E_RNA) where: Base-Base interactions energy: -268.801 where: short stacking energy: -117.696 Base-Backbone interact. energy: -0.915 local terms energy: -119.032788 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -29.330 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: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -366.611170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.611170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.611170 (E_RNA) where: Base-Base interactions energy: -245.240 where: short stacking energy: -106.524 Base-Backbone interact. energy: -0.589 local terms energy: -120.781983 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -27.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -355.751561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.751561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.751561 (E_RNA) where: Base-Base interactions energy: -240.639 where: short stacking energy: -114.858 Base-Backbone interact. energy: -0.453 local terms energy: -114.659501 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -29.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -356.411512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.411512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.411512 (E_RNA) where: Base-Base interactions energy: -237.791 where: short stacking energy: -116.416 Base-Backbone interact. energy: -0.576 local terms energy: -118.044326 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -30.540 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: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -310.841790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.841790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.841790 (E_RNA) where: Base-Base interactions energy: -205.237 where: short stacking energy: -87.263 Base-Backbone interact. energy: -0.899 local terms energy: -104.706088 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -23.108 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: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -327.899111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.899111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.899111 (E_RNA) where: Base-Base interactions energy: -227.393 where: short stacking energy: -86.154 Base-Backbone interact. energy: -0.570 local terms energy: -99.936124 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -18.069 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: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -274.433924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.433924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.433924 (E_RNA) where: Base-Base interactions energy: -181.416 where: short stacking energy: -83.786 Base-Backbone interact. energy: -0.428 local terms energy: -92.589680 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -20.782 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: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -264.508311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.508311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.508311 (E_RNA) where: Base-Base interactions energy: -166.146 where: short stacking energy: -73.282 Base-Backbone interact. energy: -0.050 local terms energy: -98.312395 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -15.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -163.632328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.632328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.632328 (E_RNA) where: Base-Base interactions energy: -102.375 where: short stacking energy: -44.716 Base-Backbone interact. energy: 0.429 local terms energy: -61.686794 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -4.919 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: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -152.419936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.419936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.419936 (E_RNA) where: Base-Base interactions energy: -72.537 where: short stacking energy: -43.796 Base-Backbone interact. energy: -0.429 local terms energy: -79.453777 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -7.049 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: 131 Temperature: 0.900000 Total energy: -381.623490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.623490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.623490 (E_RNA) where: Base-Base interactions energy: -262.933 where: short stacking energy: -114.006 Base-Backbone interact. energy: -0.575 local terms energy: -118.115779 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -31.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -386.639491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.639491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.639491 (E_RNA) where: Base-Base interactions energy: -269.893 where: short stacking energy: -108.865 Base-Backbone interact. energy: -0.771 local terms energy: -115.975905 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -32.864 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: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -362.224100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.224100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.224100 (E_RNA) where: Base-Base interactions energy: -241.269 where: short stacking energy: -117.443 Base-Backbone interact. energy: 1.394 local terms energy: -122.350059 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -30.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -364.805259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.805259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.805259 (E_RNA) where: Base-Base interactions energy: -255.942 where: short stacking energy: -108.778 Base-Backbone interact. energy: -0.064 local terms energy: -108.798676 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -32.410 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: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -329.160117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.160117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.160117 (E_RNA) where: Base-Base interactions energy: -229.184 where: short stacking energy: -98.074 Base-Backbone interact. energy: -1.384 local terms energy: -98.592173 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -19.544 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: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -327.263100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.263100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.263100 (E_RNA) where: Base-Base interactions energy: -228.450 where: short stacking energy: -88.914 Base-Backbone interact. energy: -0.305 local terms energy: -98.507998 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -20.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -291.868427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.868427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.868427 (E_RNA) where: Base-Base interactions energy: -201.797 where: short stacking energy: -79.577 Base-Backbone interact. energy: -0.253 local terms energy: -89.818971 where: bonds (distance) C4'-P energy: -11.439 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -23.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -284.010980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.010980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.010980 (E_RNA) where: Base-Base interactions energy: -192.847 where: short stacking energy: -87.887 Base-Backbone interact. energy: -1.611 local terms energy: -89.552780 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -22.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -203.086326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.086326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.086326 (E_RNA) where: Base-Base interactions energy: -126.958 where: short stacking energy: -54.377 Base-Backbone interact. energy: 4.169 local terms energy: -80.297052 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -5.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -119.346018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.346018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.346018 (E_RNA) where: Base-Base interactions energy: -41.674 where: short stacking energy: -34.246 Base-Backbone interact. energy: -0.059 local terms energy: -77.612872 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -8.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -380.019352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.019352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.019352 (E_RNA) where: Base-Base interactions energy: -260.762 where: short stacking energy: -116.259 Base-Backbone interact. energy: -1.251 local terms energy: -118.006310 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -31.471 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: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -378.315484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.315484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.315484 (E_RNA) where: Base-Base interactions energy: -266.026 where: short stacking energy: -108.821 Base-Backbone interact. energy: -0.325 local terms energy: -111.964885 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -30.375 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: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -348.203031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.203031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.203031 (E_RNA) where: Base-Base interactions energy: -235.493 where: short stacking energy: -106.330 Base-Backbone interact. energy: -0.142 local terms energy: -112.568362 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -359.259013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.259013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.259013 (E_RNA) where: Base-Base interactions energy: -241.834 where: short stacking energy: -109.340 Base-Backbone interact. energy: 0.777 local terms energy: -118.201152 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -28.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -355.360142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.360142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.360142 (E_RNA) where: Base-Base interactions energy: -246.783 where: short stacking energy: -108.196 Base-Backbone interact. energy: -0.288 local terms energy: -108.289413 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -29.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -307.505638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.505638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.505638 (E_RNA) where: Base-Base interactions energy: -211.950 where: short stacking energy: -94.548 Base-Backbone interact. energy: 1.512 local terms energy: -97.068245 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -19.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -302.973333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.973333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.973333 (E_RNA) where: Base-Base interactions energy: -201.258 where: short stacking energy: -84.789 Base-Backbone interact. energy: 0.526 local terms energy: -102.241805 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -22.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -269.152820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.152820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.152820 (E_RNA) where: Base-Base interactions energy: -170.976 where: short stacking energy: -66.757 Base-Backbone interact. energy: 0.487 local terms energy: -98.663804 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -11.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -238.941512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.941512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.941512 (E_RNA) where: Base-Base interactions energy: -157.667 where: short stacking energy: -60.520 Base-Backbone interact. energy: 0.560 local terms energy: -81.834358 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -15.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -120.168022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.168022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.168022 (E_RNA) where: Base-Base interactions energy: -51.077 where: short stacking energy: -39.012 Base-Backbone interact. energy: -0.499 local terms energy: -68.592700 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -7.810 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: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -389.641404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.641404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.641404 (E_RNA) where: Base-Base interactions energy: -266.120 where: short stacking energy: -118.791 Base-Backbone interact. energy: -0.455 local terms energy: -123.067302 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -33.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -358.382470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.382470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.382470 (E_RNA) where: Base-Base interactions energy: -242.898 where: short stacking energy: -107.770 Base-Backbone interact. energy: -0.275 local terms energy: -115.209062 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -31.561 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: 133 Temperature: 1.000000 Total energy: -374.924323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.924323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.924323 (E_RNA) where: Base-Base interactions energy: -266.190 where: short stacking energy: -110.382 Base-Backbone interact. energy: 1.540 local terms energy: -110.274299 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -29.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -357.616462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.616462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.616462 (E_RNA) where: Base-Base interactions energy: -241.919 where: short stacking energy: -117.122 Base-Backbone interact. energy: -0.018 local terms energy: -115.680159 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -30.734 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: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -337.762895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.762895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.762895 (E_RNA) where: Base-Base interactions energy: -233.354 where: short stacking energy: -89.136 Base-Backbone interact. energy: 0.199 local terms energy: -104.608156 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -21.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -329.336373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.336373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.336373 (E_RNA) where: Base-Base interactions energy: -215.056 where: short stacking energy: -113.937 Base-Backbone interact. energy: -0.290 local terms energy: -113.990981 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -32.171 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: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -288.158903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.158903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.158903 (E_RNA) where: Base-Base interactions energy: -184.967 where: short stacking energy: -84.590 Base-Backbone interact. energy: -0.748 local terms energy: -102.444079 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -21.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -276.429220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.429220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.429220 (E_RNA) where: Base-Base interactions energy: -185.617 where: short stacking energy: -90.646 Base-Backbone interact. energy: -1.490 local terms energy: -89.322771 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -15.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -232.430602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.430602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.430602 (E_RNA) where: Base-Base interactions energy: -135.610 where: short stacking energy: -67.846 Base-Backbone interact. energy: -0.241 local terms energy: -96.579918 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -19.237 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: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -119.384376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.384376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.384376 (E_RNA) where: Base-Base interactions energy: -53.069 where: short stacking energy: -31.330 Base-Backbone interact. energy: -0.083 local terms energy: -66.232560 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -12.790 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -2.154 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: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -386.385909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.385909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.385909 (E_RNA) where: Base-Base interactions energy: -268.142 where: short stacking energy: -115.386 Base-Backbone interact. energy: -0.456 local terms energy: -117.788268 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -30.105 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: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -380.749227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.749227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.749227 (E_RNA) where: Base-Base interactions energy: -253.197 where: short stacking energy: -119.877 Base-Backbone interact. energy: -0.889 local terms energy: -126.662875 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -35.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -372.258342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.258342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.258342 (E_RNA) where: Base-Base interactions energy: -253.698 where: short stacking energy: -121.470 Base-Backbone interact. energy: -0.242 local terms energy: -118.317867 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -355.660968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.660968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.660968 (E_RNA) where: Base-Base interactions energy: -243.708 where: short stacking energy: -93.395 Base-Backbone interact. energy: 0.126 local terms energy: -112.078653 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -26.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -338.002758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.002758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.002758 (E_RNA) where: Base-Base interactions energy: -227.896 where: short stacking energy: -93.492 Base-Backbone interact. energy: -0.173 local terms energy: -109.933679 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -22.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -320.938586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.938586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.938586 (E_RNA) where: Base-Base interactions energy: -224.630 where: short stacking energy: -92.177 Base-Backbone interact. energy: -0.892 local terms energy: -95.416911 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -24.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -294.661769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.661769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.661769 (E_RNA) where: Base-Base interactions energy: -191.135 where: short stacking energy: -81.880 Base-Backbone interact. energy: -0.551 local terms energy: -102.976368 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -20.304 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: 134 Temperature: 1.250000 Total energy: -269.842930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.842930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.842930 (E_RNA) where: Base-Base interactions energy: -173.645 where: short stacking energy: -86.037 Base-Backbone interact. energy: 0.887 local terms energy: -97.085462 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -17.699 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: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -266.140244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.140244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.140244 (E_RNA) where: Base-Base interactions energy: -171.782 where: short stacking energy: -82.415 Base-Backbone interact. energy: -0.353 local terms energy: -94.005763 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -7.632 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -23.267 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: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -117.081819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.081819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.081819 (E_RNA) where: Base-Base interactions energy: -43.599 where: short stacking energy: -38.188 Base-Backbone interact. energy: -0.382 local terms energy: -73.101012 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -13.255 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -6.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -384.615766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.615766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.615766 (E_RNA) where: Base-Base interactions energy: -265.720 where: short stacking energy: -112.035 Base-Backbone interact. energy: 1.581 local terms energy: -120.476704 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -29.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -367.429082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.429082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.429082 (E_RNA) where: Base-Base interactions energy: -253.930 where: short stacking energy: -111.334 Base-Backbone interact. energy: -0.966 local terms energy: -112.532959 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -28.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -374.522119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.522119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.522119 (E_RNA) where: Base-Base interactions energy: -257.948 where: short stacking energy: -119.960 Base-Backbone interact. energy: -0.049 local terms energy: -116.525713 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -33.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -352.385389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.385389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.385389 (E_RNA) where: Base-Base interactions energy: -242.560 where: short stacking energy: -106.089 Base-Backbone interact. energy: -1.807 local terms energy: -108.018153 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -26.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -356.771365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.771365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.771365 (E_RNA) where: Base-Base interactions energy: -244.996 where: short stacking energy: -106.837 Base-Backbone interact. energy: -0.854 local terms energy: -110.920959 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -25.891 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: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -295.359722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.359722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.359722 (E_RNA) where: Base-Base interactions energy: -195.187 where: short stacking energy: -97.938 Base-Backbone interact. energy: -0.076 local terms energy: -100.095917 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -22.092 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: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -329.040560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.040560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.040560 (E_RNA) where: Base-Base interactions energy: -227.732 where: short stacking energy: -91.248 Base-Backbone interact. energy: -0.825 local terms energy: -100.483688 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -21.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -270.264192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.264192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.264192 (E_RNA) where: Base-Base interactions energy: -185.735 where: short stacking energy: -81.338 Base-Backbone interact. energy: 1.885 local terms energy: -86.414571 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -5.150 tors. eta vs tors. theta energy: -19.605 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: 135 Temperature: 1.300000 Total energy: -273.127208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.127208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.127208 (E_RNA) where: Base-Base interactions energy: -171.441 where: short stacking energy: -83.285 Base-Backbone interact. energy: -0.367 local terms energy: -101.318742 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -22.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -132.814708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.814708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.814708 (E_RNA) where: Base-Base interactions energy: -59.963 where: short stacking energy: -49.436 Base-Backbone interact. energy: -0.131 local terms energy: -72.720816 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -2.225 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: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -371.687786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.687786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.687786 (E_RNA) where: Base-Base interactions energy: -248.931 where: short stacking energy: -112.995 Base-Backbone interact. energy: -0.227 local terms energy: -122.529918 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -32.819 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: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -388.374534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.374534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.374534 (E_RNA) where: Base-Base interactions energy: -274.562 where: short stacking energy: -108.687 Base-Backbone interact. energy: -0.662 local terms energy: -113.150568 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -28.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -378.089503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.089503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.089503 (E_RNA) where: Base-Base interactions energy: -263.954 where: short stacking energy: -102.594 Base-Backbone interact. energy: -0.736 local terms energy: -113.398688 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -18.682 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: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -361.105503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.105503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.105503 (E_RNA) where: Base-Base interactions energy: -242.287 where: short stacking energy: -117.531 Base-Backbone interact. energy: -0.187 local terms energy: -118.631316 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -29.894 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: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -348.459796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.459796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.459796 (E_RNA) where: Base-Base interactions energy: -245.573 where: short stacking energy: -97.945 Base-Backbone interact. energy: -0.066 local terms energy: -102.821023 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -26.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -307.718922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.718922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.718922 (E_RNA) where: Base-Base interactions energy: -196.585 where: short stacking energy: -92.195 Base-Backbone interact. energy: -0.177 local terms energy: -110.956779 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -24.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -335.617039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.617039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.617039 (E_RNA) where: Base-Base interactions energy: -239.459 where: short stacking energy: -95.008 Base-Backbone interact. energy: -0.733 local terms energy: -95.424417 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -21.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -269.209260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.209260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.209260 (E_RNA) where: Base-Base interactions energy: -178.878 where: short stacking energy: -69.930 Base-Backbone interact. energy: -1.676 local terms energy: -88.655514 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -11.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -271.032268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.032268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.032268 (E_RNA) where: Base-Base interactions energy: -173.559 where: short stacking energy: -78.789 Base-Backbone interact. energy: -0.255 local terms energy: -97.218312 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -15.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -112.032099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.032099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.032099 (E_RNA) where: Base-Base interactions energy: -43.425 where: short stacking energy: -32.455 Base-Backbone interact. energy: -0.338 local terms energy: -68.269228 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: 0.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -379.736088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.736088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.736088 (E_RNA) where: Base-Base interactions energy: -253.242 where: short stacking energy: -120.430 Base-Backbone interact. energy: -0.330 local terms energy: -126.164285 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -33.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -381.569349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.569349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.569349 (E_RNA) where: Base-Base interactions energy: -266.355 where: short stacking energy: -116.639 Base-Backbone interact. energy: -1.592 local terms energy: -113.622344 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -26.839 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: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -358.764839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.764839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.764839 (E_RNA) where: Base-Base interactions energy: -239.632 where: short stacking energy: -92.698 Base-Backbone interact. energy: -0.245 local terms energy: -118.887857 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -27.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -359.756887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.756887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.756887 (E_RNA) where: Base-Base interactions energy: -250.528 where: short stacking energy: -113.336 Base-Backbone interact. energy: -0.007 local terms energy: -109.221460 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -31.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -334.519274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.519274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.519274 (E_RNA) where: Base-Base interactions energy: -227.221 where: short stacking energy: -102.159 Base-Backbone interact. energy: -0.885 local terms energy: -106.412511 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -23.978 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: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -337.204678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.204678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.204678 (E_RNA) where: Base-Base interactions energy: -237.605 where: short stacking energy: -99.758 Base-Backbone interact. energy: 0.357 local terms energy: -99.956985 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -24.622 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: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -254.340444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.340444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.340444 (E_RNA) where: Base-Base interactions energy: -166.389 where: short stacking energy: -77.062 Base-Backbone interact. energy: 2.509 local terms energy: -90.459874 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -20.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -259.734988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.734988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.734988 (E_RNA) where: Base-Base interactions energy: -169.229 where: short stacking energy: -73.097 Base-Backbone interact. energy: -1.631 local terms energy: -88.875111 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -15.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -267.484867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.484867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.484867 (E_RNA) where: Base-Base interactions energy: -163.998 where: short stacking energy: -77.087 Base-Backbone interact. energy: -0.307 local terms energy: -103.179971 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -11.222 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -19.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -108.817960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.817960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.817960 (E_RNA) where: Base-Base interactions energy: -41.070 where: short stacking energy: -39.624 Base-Backbone interact. energy: 0.343 local terms energy: -68.091750 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -5.393 tors. eta vs tors. theta energy: -3.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -390.449258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.449258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.449258 (E_RNA) where: Base-Base interactions energy: -268.998 where: short stacking energy: -113.883 Base-Backbone interact. energy: -0.140 local terms energy: -121.312068 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -30.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -366.527650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.527650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.527650 (E_RNA) where: Base-Base interactions energy: -251.898 where: short stacking energy: -122.613 Base-Backbone interact. energy: -0.264 local terms energy: -114.366149 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -32.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -368.102211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.102211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.102211 (E_RNA) where: Base-Base interactions energy: -252.441 where: short stacking energy: -102.742 Base-Backbone interact. energy: 0.409 local terms energy: -116.069834 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -27.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -372.450823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.450823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.450823 (E_RNA) where: Base-Base interactions energy: -258.491 where: short stacking energy: -110.826 Base-Backbone interact. energy: -0.228 local terms energy: -113.732143 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -24.988 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: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -358.818513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.818513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.818513 (E_RNA) where: Base-Base interactions energy: -253.834 where: short stacking energy: -108.492 Base-Backbone interact. energy: 0.362 local terms energy: -105.346460 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -29.904 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: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -335.739655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.739655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.739655 (E_RNA) where: Base-Base interactions energy: -227.291 where: short stacking energy: -111.462 Base-Backbone interact. energy: -0.096 local terms energy: -108.352007 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -26.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -295.920694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.920694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.920694 (E_RNA) where: Base-Base interactions energy: -207.261 where: short stacking energy: -77.957 Base-Backbone interact. energy: 0.714 local terms energy: -89.374342 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -11.759 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: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -252.732702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.732702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.732702 (E_RNA) where: Base-Base interactions energy: -161.303 where: short stacking energy: -65.154 Base-Backbone interact. energy: -0.170 local terms energy: -91.259901 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -9.084 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: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -263.510013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.510013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.510013 (E_RNA) where: Base-Base interactions energy: -169.202 where: short stacking energy: -80.017 Base-Backbone interact. energy: 0.801 local terms energy: -95.108410 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -21.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -108.785397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.785397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.785397 (E_RNA) where: Base-Base interactions energy: -40.413 where: short stacking energy: -29.854 Base-Backbone interact. energy: 0.595 local terms energy: -68.968091 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -13.661 flat angles P-C4'-P energy: -12.745 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: 139 Temperature: 0.900000 Total energy: -383.312599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.312599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.312599 (E_RNA) where: Base-Base interactions energy: -265.883 where: short stacking energy: -110.230 Base-Backbone interact. energy: -0.140 local terms energy: -117.289426 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -26.908 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: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -369.845477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.845477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.845477 (E_RNA) where: Base-Base interactions energy: -247.528 where: short stacking energy: -114.547 Base-Backbone interact. energy: -0.200 local terms energy: -122.117147 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -30.938 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: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -371.631884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.631884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.631884 (E_RNA) where: Base-Base interactions energy: -255.985 where: short stacking energy: -105.264 Base-Backbone interact. energy: -0.245 local terms energy: -115.401634 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -26.915 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: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -356.193840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.193840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.193840 (E_RNA) where: Base-Base interactions energy: -245.087 where: short stacking energy: -106.819 Base-Backbone interact. energy: -0.458 local terms energy: -110.648681 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -25.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -351.404088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.404088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.404088 (E_RNA) where: Base-Base interactions energy: -242.811 where: short stacking energy: -96.410 Base-Backbone interact. energy: -0.222 local terms energy: -108.371343 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -18.705 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: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -346.907499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.907499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.907499 (E_RNA) where: Base-Base interactions energy: -237.714 where: short stacking energy: -106.802 Base-Backbone interact. energy: 1.438 local terms energy: -110.631586 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -27.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -301.480533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.480533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.480533 (E_RNA) where: Base-Base interactions energy: -190.399 where: short stacking energy: -96.825 Base-Backbone interact. energy: -0.427 local terms energy: -110.654391 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -28.276 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: 139 Temperature: 1.250000 Total energy: -297.301122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.301122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.301122 (E_RNA) where: Base-Base interactions energy: -202.708 where: short stacking energy: -87.965 Base-Backbone interact. energy: -0.314 local terms energy: -94.279608 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -249.248874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.248874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.248874 (E_RNA) where: Base-Base interactions energy: -178.682 where: short stacking energy: -74.417 Base-Backbone interact. energy: -0.214 local terms energy: -70.352795 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -9.457 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -8.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -112.266832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.266832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.266832 (E_RNA) where: Base-Base interactions energy: -47.811 where: short stacking energy: -47.763 Base-Backbone interact. energy: 0.967 local terms energy: -65.423246 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -2.155 tors. eta vs tors. theta energy: -2.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -389.865812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.865812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.865812 (E_RNA) where: Base-Base interactions energy: -259.295 where: short stacking energy: -118.728 Base-Backbone interact. energy: -0.147 local terms energy: -130.423197 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -383.818285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.818285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.818285 (E_RNA) where: Base-Base interactions energy: -264.785 where: short stacking energy: -109.734 Base-Backbone interact. energy: -0.644 local terms energy: -118.389215 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -31.398 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: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -370.759571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.759571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.759571 (E_RNA) where: Base-Base interactions energy: -256.622 where: short stacking energy: -104.701 Base-Backbone interact. energy: -0.704 local terms energy: -113.433731 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -28.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -351.767241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.767241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.767241 (E_RNA) where: Base-Base interactions energy: -246.353 where: short stacking energy: -104.154 Base-Backbone interact. energy: -0.641 local terms energy: -104.773712 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -29.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -355.673040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.673040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.673040 (E_RNA) where: Base-Base interactions energy: -239.861 where: short stacking energy: -105.958 Base-Backbone interact. energy: 0.488 local terms energy: -116.299897 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -27.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -344.339761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.339761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.339761 (E_RNA) where: Base-Base interactions energy: -220.594 where: short stacking energy: -101.360 Base-Backbone interact. energy: -0.832 local terms energy: -122.913709 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -26.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -298.486056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.486056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.486056 (E_RNA) where: Base-Base interactions energy: -189.916 where: short stacking energy: -93.329 Base-Backbone interact. energy: -0.068 local terms energy: -108.502581 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -24.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -240.977355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.977355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.977355 (E_RNA) where: Base-Base interactions energy: -154.876 where: short stacking energy: -84.326 Base-Backbone interact. energy: -0.421 local terms energy: -85.680302 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: 2.339 tors. eta vs tors. theta energy: -15.285 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: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -265.291614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.291614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.291614 (E_RNA) where: Base-Base interactions energy: -172.844 where: short stacking energy: -80.994 Base-Backbone interact. energy: 0.915 local terms energy: -93.362569 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -9.851 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -19.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -116.751628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.751628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.751628 (E_RNA) where: Base-Base interactions energy: -41.584 where: short stacking energy: -31.493 Base-Backbone interact. energy: 0.121 local terms energy: -75.288643 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -13.944 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: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -381.293030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.293030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.293030 (E_RNA) where: Base-Base interactions energy: -253.339 where: short stacking energy: -116.110 Base-Backbone interact. energy: -1.213 local terms energy: -126.740869 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -33.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -369.827884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.827884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.827884 (E_RNA) where: Base-Base interactions energy: -260.107 where: short stacking energy: -99.427 Base-Backbone interact. energy: -0.287 local terms energy: -109.433699 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -26.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -371.483140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.483140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.483140 (E_RNA) where: Base-Base interactions energy: -254.934 where: short stacking energy: -122.044 Base-Backbone interact. energy: -0.074 local terms energy: -116.475327 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -31.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -360.881825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.881825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.881825 (E_RNA) where: Base-Base interactions energy: -253.447 where: short stacking energy: -107.469 Base-Backbone interact. energy: -0.481 local terms energy: -106.954732 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -26.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -342.037633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.037633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.037633 (E_RNA) where: Base-Base interactions energy: -238.366 where: short stacking energy: -103.036 Base-Backbone interact. energy: -0.340 local terms energy: -103.331212 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -27.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -286.029669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.029669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.029669 (E_RNA) where: Base-Base interactions energy: -181.416 where: short stacking energy: -87.229 Base-Backbone interact. energy: -0.321 local terms energy: -104.292778 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -17.601 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: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -320.623234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.623234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.623234 (E_RNA) where: Base-Base interactions energy: -222.899 where: short stacking energy: -101.464 Base-Backbone interact. energy: 0.707 local terms energy: -98.431313 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -30.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -226.014690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.014690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.014690 (E_RNA) where: Base-Base interactions energy: -140.093 where: short stacking energy: -59.431 Base-Backbone interact. energy: -0.520 local terms energy: -85.401032 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -5.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -230.658760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.658760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.658760 (E_RNA) where: Base-Base interactions energy: -146.815 where: short stacking energy: -73.130 Base-Backbone interact. energy: -0.269 local terms energy: -83.574881 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -15.646 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: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -117.731646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.731646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.731646 (E_RNA) where: Base-Base interactions energy: -32.394 where: short stacking energy: -27.436 Base-Backbone interact. energy: -0.650 local terms energy: -84.688146 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -3.069 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: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -393.856592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.856592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.856592 (E_RNA) where: Base-Base interactions energy: -274.309 where: short stacking energy: -109.067 Base-Backbone interact. energy: -1.201 local terms energy: -118.345790 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -28.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -376.751216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.751216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.751216 (E_RNA) where: Base-Base interactions energy: -254.447 where: short stacking energy: -119.369 Base-Backbone interact. energy: -0.087 local terms energy: -122.216479 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -32.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -361.278445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.278445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.278445 (E_RNA) where: Base-Base interactions energy: -251.523 where: short stacking energy: -110.813 Base-Backbone interact. energy: -0.194 local terms energy: -109.561998 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -23.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -355.229231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.229231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.229231 (E_RNA) where: Base-Base interactions energy: -243.862 where: short stacking energy: -107.695 Base-Backbone interact. energy: 0.027 local terms energy: -111.394109 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -28.518 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: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -360.050677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.050677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.050677 (E_RNA) where: Base-Base interactions energy: -255.784 where: short stacking energy: -113.596 Base-Backbone interact. energy: -0.762 local terms energy: -103.504059 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -26.918 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: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -306.146560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.146560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.146560 (E_RNA) where: Base-Base interactions energy: -205.998 where: short stacking energy: -101.595 Base-Backbone interact. energy: -0.937 local terms energy: -99.211771 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -25.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -314.186537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.186537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.186537 (E_RNA) where: Base-Base interactions energy: -209.425 where: short stacking energy: -85.755 Base-Backbone interact. energy: 1.145 local terms energy: -105.906688 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -19.013 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: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -215.909960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.909960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.909960 (E_RNA) where: Base-Base interactions energy: -136.183 where: short stacking energy: -67.091 Base-Backbone interact. energy: -0.581 local terms energy: -79.145711 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -8.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -233.200853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.200853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.200853 (E_RNA) where: Base-Base interactions energy: -141.175 where: short stacking energy: -57.863 Base-Backbone interact. energy: -0.634 local terms energy: -91.391899 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -11.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -111.887895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.887895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.887895 (E_RNA) where: Base-Base interactions energy: -38.096 where: short stacking energy: -33.809 Base-Backbone interact. energy: -1.080 local terms energy: -72.712616 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -4.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -397.953405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.953405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.953405 (E_RNA) where: Base-Base interactions energy: -275.178 where: short stacking energy: -116.754 Base-Backbone interact. energy: -0.421 local terms energy: -122.354196 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -32.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -363.682424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.682424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.682424 (E_RNA) where: Base-Base interactions energy: -252.497 where: short stacking energy: -108.867 Base-Backbone interact. energy: -0.571 local terms energy: -110.614786 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -26.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -370.521917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.521917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.521917 (E_RNA) where: Base-Base interactions energy: -241.108 where: short stacking energy: -113.648 Base-Backbone interact. energy: -0.223 local terms energy: -129.191437 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -364.545141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.545141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.545141 (E_RNA) where: Base-Base interactions energy: -264.054 where: short stacking energy: -99.949 Base-Backbone interact. energy: 0.689 local terms energy: -101.179918 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -19.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -349.152722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.152722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.152722 (E_RNA) where: Base-Base interactions energy: -238.817 where: short stacking energy: -94.770 Base-Backbone interact. energy: 0.125 local terms energy: -110.461374 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -24.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -339.714696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.714696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.714696 (E_RNA) where: Base-Base interactions energy: -228.860 where: short stacking energy: -96.994 Base-Backbone interact. energy: -1.085 local terms energy: -109.769633 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -25.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -290.842438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.842438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.842438 (E_RNA) where: Base-Base interactions energy: -188.067 where: short stacking energy: -88.085 Base-Backbone interact. energy: -1.727 local terms energy: -101.049221 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -24.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -231.381338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.381338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.381338 (E_RNA) where: Base-Base interactions energy: -143.185 where: short stacking energy: -65.137 Base-Backbone interact. energy: -0.659 local terms energy: -87.537009 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -13.231 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: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -235.789347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.789347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.789347 (E_RNA) where: Base-Base interactions energy: -155.321 where: short stacking energy: -69.704 Base-Backbone interact. energy: -1.084 local terms energy: -79.384449 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -15.003 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: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -115.716931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.716931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.716931 (E_RNA) where: Base-Base interactions energy: -41.501 where: short stacking energy: -41.257 Base-Backbone interact. energy: -0.295 local terms energy: -73.921119 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -13.745 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -14.665 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: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -397.929207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.929207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.929207 (E_RNA) where: Base-Base interactions energy: -275.690 where: short stacking energy: -112.630 Base-Backbone interact. energy: -0.467 local terms energy: -121.772245 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -30.739 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: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -360.624988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.624988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.624988 (E_RNA) where: Base-Base interactions energy: -259.859 where: short stacking energy: -101.632 Base-Backbone interact. energy: 1.672 local terms energy: -102.438293 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -13.699 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -23.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -336.050897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.050897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.050897 (E_RNA) where: Base-Base interactions energy: -227.536 where: short stacking energy: -100.473 Base-Backbone interact. energy: -0.092 local terms energy: -108.422637 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -21.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -355.795317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.795317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.795317 (E_RNA) where: Base-Base interactions energy: -236.424 where: short stacking energy: -107.893 Base-Backbone interact. energy: -0.297 local terms energy: -119.073670 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -30.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -347.536264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.536264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.536264 (E_RNA) where: Base-Base interactions energy: -234.758 where: short stacking energy: -93.590 Base-Backbone interact. energy: -0.548 local terms energy: -112.230934 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -25.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -349.219709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.219709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.219709 (E_RNA) where: Base-Base interactions energy: -244.913 where: short stacking energy: -108.387 Base-Backbone interact. energy: -0.233 local terms energy: -104.074160 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -26.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -299.966051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.966051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.966051 (E_RNA) where: Base-Base interactions energy: -194.898 where: short stacking energy: -102.382 Base-Backbone interact. energy: -0.672 local terms energy: -104.396902 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -27.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -254.916690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.916690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.916690 (E_RNA) where: Base-Base interactions energy: -164.467 where: short stacking energy: -73.111 Base-Backbone interact. energy: -0.503 local terms energy: -89.946445 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -14.894 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: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -232.354841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.354841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.354841 (E_RNA) where: Base-Base interactions energy: -134.777 where: short stacking energy: -64.073 Base-Backbone interact. energy: -0.040 local terms energy: -97.537954 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -18.302 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: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -110.642783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.642783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.642783 (E_RNA) where: Base-Base interactions energy: -37.098 where: short stacking energy: -37.098 Base-Backbone interact. energy: 0.817 local terms energy: -74.361503 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -3.605 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: 145 Temperature: 0.900000 Total energy: -386.068596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.068596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.068596 (E_RNA) where: Base-Base interactions energy: -270.093 where: short stacking energy: -117.682 Base-Backbone interact. energy: -0.322 local terms energy: -115.653647 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -31.709 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: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -358.389257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.389257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.389257 (E_RNA) where: Base-Base interactions energy: -244.303 where: short stacking energy: -107.574 Base-Backbone interact. energy: -0.115 local terms energy: -113.971820 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -25.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -364.172182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.172182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.172182 (E_RNA) where: Base-Base interactions energy: -255.598 where: short stacking energy: -113.515 Base-Backbone interact. energy: -0.933 local terms energy: -107.641364 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -27.198 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: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -362.833069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.833069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.833069 (E_RNA) where: Base-Base interactions energy: -252.726 where: short stacking energy: -103.129 Base-Backbone interact. energy: 0.156 local terms energy: -110.263107 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -25.169 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: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -345.719276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.719276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.719276 (E_RNA) where: Base-Base interactions energy: -233.968 where: short stacking energy: -107.533 Base-Backbone interact. energy: -1.316 local terms energy: -110.434771 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -30.406 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: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -309.520019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.520019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.520019 (E_RNA) where: Base-Base interactions energy: -197.335 where: short stacking energy: -93.832 Base-Backbone interact. energy: -0.272 local terms energy: -111.912721 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -25.718 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: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -319.592548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.592548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.592548 (E_RNA) where: Base-Base interactions energy: -220.223 where: short stacking energy: -84.865 Base-Backbone interact. energy: -0.168 local terms energy: -99.201782 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -20.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -286.533858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.533858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.533858 (E_RNA) where: Base-Base interactions energy: -200.526 where: short stacking energy: -97.460 Base-Backbone interact. energy: 3.982 local terms energy: -89.989565 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -19.968 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: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -216.060437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.060437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.060437 (E_RNA) where: Base-Base interactions energy: -130.361 where: short stacking energy: -54.963 Base-Backbone interact. energy: -0.814 local terms energy: -84.885386 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -8.475 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: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -110.631232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.631232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.631232 (E_RNA) where: Base-Base interactions energy: -36.177 where: short stacking energy: -34.029 Base-Backbone interact. energy: -0.425 local terms energy: -74.028629 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -0.928 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: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -371.951489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.951489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.951489 (E_RNA) where: Base-Base interactions energy: -257.903 where: short stacking energy: -117.660 Base-Backbone interact. energy: -0.046 local terms energy: -114.002329 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -26.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -385.744290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.744290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.744290 (E_RNA) where: Base-Base interactions energy: -275.901 where: short stacking energy: -121.695 Base-Backbone interact. energy: -0.575 local terms energy: -109.267806 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -31.011 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: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -372.069453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.069453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.069453 (E_RNA) where: Base-Base interactions energy: -250.896 where: short stacking energy: -110.745 Base-Backbone interact. energy: -0.208 local terms energy: -120.965427 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -30.630 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: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -348.878817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.878817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.878817 (E_RNA) where: Base-Base interactions energy: -247.722 where: short stacking energy: -102.552 Base-Backbone interact. energy: -0.645 local terms energy: -100.511490 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: -23.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -340.299742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.299742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.299742 (E_RNA) where: Base-Base interactions energy: -226.441 where: short stacking energy: -101.941 Base-Backbone interact. energy: -0.294 local terms energy: -113.564427 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -27.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -303.362731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.362731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.362731 (E_RNA) where: Base-Base interactions energy: -206.560 where: short stacking energy: -96.702 Base-Backbone interact. energy: -0.121 local terms energy: -96.682336 where: bonds (distance) C4'-P energy: -12.238 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -21.813 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: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -333.456731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.456731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.456731 (E_RNA) where: Base-Base interactions energy: -241.303 where: short stacking energy: -94.051 Base-Backbone interact. energy: -0.158 local terms energy: -91.996025 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -21.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -279.265978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.265978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.265978 (E_RNA) where: Base-Base interactions energy: -186.641 where: short stacking energy: -77.300 Base-Backbone interact. energy: -0.243 local terms energy: -92.381688 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -16.501 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: 146 Temperature: 1.300000 Total energy: -259.489171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.489171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.489171 (E_RNA) where: Base-Base interactions energy: -171.243 where: short stacking energy: -67.164 Base-Backbone interact. energy: -0.261 local terms energy: -87.984962 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -9.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -121.333976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.333976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.333976 (E_RNA) where: Base-Base interactions energy: -53.102 where: short stacking energy: -51.835 Base-Backbone interact. energy: 0.315 local terms energy: -68.547580 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -4.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -386.894946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.894946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.894946 (E_RNA) where: Base-Base interactions energy: -269.301 where: short stacking energy: -126.725 Base-Backbone interact. energy: 0.398 local terms energy: -117.992621 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -30.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -376.649189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.649189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.649189 (E_RNA) where: Base-Base interactions energy: -261.093 where: short stacking energy: -97.499 Base-Backbone interact. energy: -0.679 local terms energy: -114.877212 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -26.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -369.230536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.230536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.230536 (E_RNA) where: Base-Base interactions energy: -259.049 where: short stacking energy: -105.661 Base-Backbone interact. energy: -0.054 local terms energy: -110.127066 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -24.487 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: 147 Temperature: 1.050000 Total energy: -350.520939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.520939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.520939 (E_RNA) where: Base-Base interactions energy: -238.424 where: short stacking energy: -103.946 Base-Backbone interact. energy: -0.204 local terms energy: -111.893299 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -29.728 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: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -351.043270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.043270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.043270 (E_RNA) where: Base-Base interactions energy: -234.611 where: short stacking energy: -102.421 Base-Backbone interact. energy: -0.959 local terms energy: -115.473150 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -29.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -337.025049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.025049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.025049 (E_RNA) where: Base-Base interactions energy: -240.354 where: short stacking energy: -99.209 Base-Backbone interact. energy: -0.237 local terms energy: -96.434584 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -19.960 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: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -288.957480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.957480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.957480 (E_RNA) where: Base-Base interactions energy: -185.886 where: short stacking energy: -89.877 Base-Backbone interact. energy: -0.230 local terms energy: -102.841129 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -22.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -282.204289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.204289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.204289 (E_RNA) where: Base-Base interactions energy: -194.684 where: short stacking energy: -80.231 Base-Backbone interact. energy: -0.175 local terms energy: -87.345288 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -11.598 flat angles P-C4'-P energy: -14.789 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: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -281.296563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.296563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.296563 (E_RNA) where: Base-Base interactions energy: -195.155 where: short stacking energy: -88.919 Base-Backbone interact. energy: -0.183 local terms energy: -85.959011 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -9.823 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -25.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -103.110285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.110285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.110285 (E_RNA) where: Base-Base interactions energy: -41.530 where: short stacking energy: -41.429 Base-Backbone interact. energy: -2.809 local terms energy: -58.771653 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -5.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -391.472604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.472604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.472604 (E_RNA) where: Base-Base interactions energy: -264.323 where: short stacking energy: -113.588 Base-Backbone interact. energy: -0.683 local terms energy: -126.466380 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -34.781 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: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -373.936892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.936892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.936892 (E_RNA) where: Base-Base interactions energy: -254.410 where: short stacking energy: -114.775 Base-Backbone interact. energy: -0.011 local terms energy: -119.515381 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -29.224 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: 148 Temperature: 1.000000 Total energy: -376.932325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.932325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.932325 (E_RNA) where: Base-Base interactions energy: -268.277 where: short stacking energy: -112.939 Base-Backbone interact. energy: -0.280 local terms energy: -108.375955 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -30.773 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: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -352.927707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.927707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.927707 (E_RNA) where: Base-Base interactions energy: -238.238 where: short stacking energy: -109.612 Base-Backbone interact. energy: -0.599 local terms energy: -114.090635 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -27.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -345.374549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.374549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.374549 (E_RNA) where: Base-Base interactions energy: -243.654 where: short stacking energy: -100.634 Base-Backbone interact. energy: -2.077 local terms energy: -99.644274 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -21.898 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: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -338.341492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.341492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.341492 (E_RNA) where: Base-Base interactions energy: -223.082 where: short stacking energy: -99.921 Base-Backbone interact. energy: -0.783 local terms energy: -114.476042 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -29.484 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: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -316.091334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.091334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.091334 (E_RNA) where: Base-Base interactions energy: -213.902 where: short stacking energy: -106.787 Base-Backbone interact. energy: -0.065 local terms energy: -102.124925 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -26.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -263.994954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.994954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.994954 (E_RNA) where: Base-Base interactions energy: -168.389 where: short stacking energy: -70.549 Base-Backbone interact. energy: -0.382 local terms energy: -95.223666 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -13.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -310.338145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.338145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.338145 (E_RNA) where: Base-Base interactions energy: -213.030 where: short stacking energy: -100.014 Base-Backbone interact. energy: -0.666 local terms energy: -96.642753 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -26.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -117.030056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.030056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.030056 (E_RNA) where: Base-Base interactions energy: -44.444 where: short stacking energy: -40.574 Base-Backbone interact. energy: -0.828 local terms energy: -71.757402 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -10.918 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: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -386.187382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.187382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.187382 (E_RNA) where: Base-Base interactions energy: -257.620 where: short stacking energy: -105.637 Base-Backbone interact. energy: -0.478 local terms energy: -128.089062 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -32.240 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: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -387.258283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.258283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.258283 (E_RNA) where: Base-Base interactions energy: -274.539 where: short stacking energy: -108.912 Base-Backbone interact. energy: -0.954 local terms energy: -111.764723 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -22.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -357.763938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.763938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.763938 (E_RNA) where: Base-Base interactions energy: -247.484 where: short stacking energy: -104.489 Base-Backbone interact. energy: -0.253 local terms energy: -110.027106 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -25.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -356.732523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.732523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.732523 (E_RNA) where: Base-Base interactions energy: -247.864 where: short stacking energy: -100.494 Base-Backbone interact. energy: -0.016 local terms energy: -108.853326 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -22.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -346.434678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.434678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.434678 (E_RNA) where: Base-Base interactions energy: -234.382 where: short stacking energy: -105.020 Base-Backbone interact. energy: -0.143 local terms energy: -111.909839 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -27.147 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: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -336.920504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.920504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.920504 (E_RNA) where: Base-Base interactions energy: -235.465 where: short stacking energy: -110.351 Base-Backbone interact. energy: -0.111 local terms energy: -101.344317 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -300.886979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.886979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.886979 (E_RNA) where: Base-Base interactions energy: -193.869 where: short stacking energy: -95.974 Base-Backbone interact. energy: -0.673 local terms energy: -106.344915 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -25.728 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: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -274.504008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.504008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.504008 (E_RNA) where: Base-Base interactions energy: -175.045 where: short stacking energy: -81.520 Base-Backbone interact. energy: -0.515 local terms energy: -98.943814 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -20.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -296.494727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.494727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.494727 (E_RNA) where: Base-Base interactions energy: -206.626 where: short stacking energy: -94.294 Base-Backbone interact. energy: -0.002 local terms energy: -89.866635 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -5.314 tors. eta vs tors. theta energy: -23.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -114.620433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.620433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.620433 (E_RNA) where: Base-Base interactions energy: -37.580 where: short stacking energy: -18.046 Base-Backbone interact. energy: -0.410 local terms energy: -76.630705 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -14.374 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: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -385.388524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.388524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.388524 (E_RNA) where: Base-Base interactions energy: -268.712 where: short stacking energy: -100.586 Base-Backbone interact. energy: -0.914 local terms energy: -115.762135 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -29.625 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: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -384.552391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.552391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.552391 (E_RNA) where: Base-Base interactions energy: -259.690 where: short stacking energy: -120.616 Base-Backbone interact. energy: -0.092 local terms energy: -124.769970 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -31.503 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: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -376.338762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.338762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.338762 (E_RNA) where: Base-Base interactions energy: -261.021 where: short stacking energy: -112.642 Base-Backbone interact. energy: 1.063 local terms energy: -116.381585 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -28.038 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: 150 Temperature: 1.050000 Total energy: -356.600148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.600148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.600148 (E_RNA) where: Base-Base interactions energy: -240.934 where: short stacking energy: -97.287 Base-Backbone interact. energy: -0.721 local terms energy: -114.945433 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -26.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -344.886321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.886321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.886321 (E_RNA) where: Base-Base interactions energy: -240.529 where: short stacking energy: -107.237 Base-Backbone interact. energy: -0.005 local terms energy: -104.351992 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -26.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -357.601318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.601318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.601318 (E_RNA) where: Base-Base interactions energy: -243.375 where: short stacking energy: -109.283 Base-Backbone interact. energy: -0.041 local terms energy: -114.185098 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -28.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -320.396590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.396590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.396590 (E_RNA) where: Base-Base interactions energy: -216.882 where: short stacking energy: -110.913 Base-Backbone interact. energy: -0.032 local terms energy: -103.482291 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -32.351 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: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -272.454028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.454028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.454028 (E_RNA) where: Base-Base interactions energy: -179.830 where: short stacking energy: -87.493 Base-Backbone interact. energy: -0.133 local terms energy: -92.490245 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -19.943 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: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -270.452754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.452754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.452754 (E_RNA) where: Base-Base interactions energy: -177.910 where: short stacking energy: -81.494 Base-Backbone interact. energy: -0.039 local terms energy: -92.503332 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -15.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -122.739974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.739974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.739974 (E_RNA) where: Base-Base interactions energy: -48.034 where: short stacking energy: -40.068 Base-Backbone interact. energy: -0.917 local terms energy: -73.788875 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -7.001 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: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -392.331478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.331478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.331478 (E_RNA) where: Base-Base interactions energy: -266.911 where: short stacking energy: -107.163 Base-Backbone interact. energy: -0.078 local terms energy: -125.342650 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -33.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -376.041907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.041907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.041907 (E_RNA) where: Base-Base interactions energy: -260.331 where: short stacking energy: -113.242 Base-Backbone interact. energy: -0.276 local terms energy: -115.435120 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -27.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -366.346629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.346629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.346629 (E_RNA) where: Base-Base interactions energy: -256.061 where: short stacking energy: -104.849 Base-Backbone interact. energy: -0.574 local terms energy: -109.711646 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -26.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -357.838885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.838885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.838885 (E_RNA) where: Base-Base interactions energy: -242.368 where: short stacking energy: -121.326 Base-Backbone interact. energy: -0.059 local terms energy: -115.411865 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -33.057 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: 151 Temperature: 1.100000 Total energy: -345.697887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.697887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.697887 (E_RNA) where: Base-Base interactions energy: -240.957 where: short stacking energy: -97.383 Base-Backbone interact. energy: -0.739 local terms energy: -104.001772 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -18.784 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: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -319.025743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.025743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.025743 (E_RNA) where: Base-Base interactions energy: -206.852 where: short stacking energy: -101.450 Base-Backbone interact. energy: 0.190 local terms energy: -112.363246 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -27.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -306.346516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.346516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.346516 (E_RNA) where: Base-Base interactions energy: -207.210 where: short stacking energy: -99.907 Base-Backbone interact. energy: -0.049 local terms energy: -99.088122 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -25.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -274.591396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.591396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.591396 (E_RNA) where: Base-Base interactions energy: -179.405 where: short stacking energy: -79.549 Base-Backbone interact. energy: -0.111 local terms energy: -95.075291 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -14.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -259.494854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.494854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.494854 (E_RNA) where: Base-Base interactions energy: -172.382 where: short stacking energy: -84.940 Base-Backbone interact. energy: -1.116 local terms energy: -85.997165 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -20.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -119.035384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.035384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.035384 (E_RNA) where: Base-Base interactions energy: -44.163 where: short stacking energy: -38.439 Base-Backbone interact. energy: -0.421 local terms energy: -74.452026 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: 0.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -407.073691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.073691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.073691 (E_RNA) where: Base-Base interactions energy: -279.214 where: short stacking energy: -117.650 Base-Backbone interact. energy: -0.715 local terms energy: -127.144653 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -35.919 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: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -365.046110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.046110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.046110 (E_RNA) where: Base-Base interactions energy: -256.939 where: short stacking energy: -103.426 Base-Backbone interact. energy: -0.265 local terms energy: -107.842680 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -382.356928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.356928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.356928 (E_RNA) where: Base-Base interactions energy: -258.087 where: short stacking energy: -122.791 Base-Backbone interact. energy: -0.257 local terms energy: -124.012669 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -380.631452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.631452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.631452 (E_RNA) where: Base-Base interactions energy: -256.724 where: short stacking energy: -107.416 Base-Backbone interact. energy: 0.206 local terms energy: -124.113313 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -29.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -335.452147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.452147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.452147 (E_RNA) where: Base-Base interactions energy: -228.024 where: short stacking energy: -96.581 Base-Backbone interact. energy: -1.395 local terms energy: -106.033949 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -20.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -347.895059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.895059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.895059 (E_RNA) where: Base-Base interactions energy: -232.579 where: short stacking energy: -107.639 Base-Backbone interact. energy: -0.123 local terms energy: -115.193236 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -28.544 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: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -300.758185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.758185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.758185 (E_RNA) where: Base-Base interactions energy: -195.665 where: short stacking energy: -91.560 Base-Backbone interact. energy: -0.613 local terms energy: -104.480405 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -23.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -275.199701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.199701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.199701 (E_RNA) where: Base-Base interactions energy: -185.477 where: short stacking energy: -82.699 Base-Backbone interact. energy: -0.850 local terms energy: -88.872588 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -11.655 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: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -263.960391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.960391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.960391 (E_RNA) where: Base-Base interactions energy: -169.575 where: short stacking energy: -71.944 Base-Backbone interact. energy: -0.291 local terms energy: -94.094605 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -15.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -110.709720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.709720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.709720 (E_RNA) where: Base-Base interactions energy: -32.598 where: short stacking energy: -32.598 Base-Backbone interact. energy: -0.085 local terms energy: -78.026427 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -16.752 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: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -396.931376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.931376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.931376 (E_RNA) where: Base-Base interactions energy: -276.272 where: short stacking energy: -122.573 Base-Backbone interact. energy: -0.514 local terms energy: -120.144738 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -32.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -388.866967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.866967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.866967 (E_RNA) where: Base-Base interactions energy: -269.119 where: short stacking energy: -108.810 Base-Backbone interact. energy: -0.288 local terms energy: -119.460014 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -28.739 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: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -362.864738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.864738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.864738 (E_RNA) where: Base-Base interactions energy: -249.915 where: short stacking energy: -114.372 Base-Backbone interact. energy: -0.392 local terms energy: -112.557727 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -29.482 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: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -365.026214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.026214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.026214 (E_RNA) where: Base-Base interactions energy: -260.942 where: short stacking energy: -107.070 Base-Backbone interact. energy: -0.665 local terms energy: -103.419133 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -22.535 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: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -344.102274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.102274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.102274 (E_RNA) where: Base-Base interactions energy: -236.736 where: short stacking energy: -93.914 Base-Backbone interact. energy: -0.127 local terms energy: -107.238742 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -23.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -360.339839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.339839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.339839 (E_RNA) where: Base-Base interactions energy: -247.059 where: short stacking energy: -127.628 Base-Backbone interact. energy: -0.092 local terms energy: -113.189477 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -277.197107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.197107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.197107 (E_RNA) where: Base-Base interactions energy: -180.897 where: short stacking energy: -77.239 Base-Backbone interact. energy: -0.057 local terms energy: -96.242843 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -17.327 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: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -268.198437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.198437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.198437 (E_RNA) where: Base-Base interactions energy: -163.790 where: short stacking energy: -83.081 Base-Backbone interact. energy: -0.280 local terms energy: -104.128522 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -16.620 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: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -265.262930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.262930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.262930 (E_RNA) where: Base-Base interactions energy: -166.750 where: short stacking energy: -68.489 Base-Backbone interact. energy: 0.069 local terms energy: -98.582192 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -14.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -112.899389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.899389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.899389 (E_RNA) where: Base-Base interactions energy: -34.009 where: short stacking energy: -30.323 Base-Backbone interact. energy: 1.404 local terms energy: -80.295002 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -0.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -400.246444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.246444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.246444 (E_RNA) where: Base-Base interactions energy: -268.081 where: short stacking energy: -127.972 Base-Backbone interact. energy: -0.676 local terms energy: -131.488750 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -376.835822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.835822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.835822 (E_RNA) where: Base-Base interactions energy: -258.026 where: short stacking energy: -115.481 Base-Backbone interact. energy: -2.264 local terms energy: -116.545701 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -30.430 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: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -366.465927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.465927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.465927 (E_RNA) where: Base-Base interactions energy: -249.988 where: short stacking energy: -117.142 Base-Backbone interact. energy: -0.206 local terms energy: -116.271544 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -35.837 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: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -349.794477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.794477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.794477 (E_RNA) where: Base-Base interactions energy: -244.721 where: short stacking energy: -96.936 Base-Backbone interact. energy: -0.225 local terms energy: -104.848133 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -20.410 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: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -334.691650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.691650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.691650 (E_RNA) where: Base-Base interactions energy: -234.251 where: short stacking energy: -97.391 Base-Backbone interact. energy: -0.024 local terms energy: -100.416282 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -20.566 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: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -343.539967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.539967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.539967 (E_RNA) where: Base-Base interactions energy: -223.044 where: short stacking energy: -103.062 Base-Backbone interact. energy: 1.246 local terms energy: -121.741725 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -31.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -271.143217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.143217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.143217 (E_RNA) where: Base-Base interactions energy: -176.880 where: short stacking energy: -81.252 Base-Backbone interact. energy: -0.349 local terms energy: -93.914141 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -18.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -266.037344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.037344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.037344 (E_RNA) where: Base-Base interactions energy: -176.884 where: short stacking energy: -78.424 Base-Backbone interact. energy: -0.321 local terms energy: -88.831652 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -16.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -259.097575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.097575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.097575 (E_RNA) where: Base-Base interactions energy: -169.553 where: short stacking energy: -77.769 Base-Backbone interact. energy: -0.262 local terms energy: -89.282560 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -17.583 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: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -108.705838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.705838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.705838 (E_RNA) where: Base-Base interactions energy: -44.884 where: short stacking energy: -42.443 Base-Backbone interact. energy: -0.177 local terms energy: -63.644854 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -10.607 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -0.386 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: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -398.702462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.702462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.702462 (E_RNA) where: Base-Base interactions energy: -271.770 where: short stacking energy: -119.272 Base-Backbone interact. energy: -0.844 local terms energy: -126.088352 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -34.833 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: 155 Temperature: 0.950000 Total energy: -371.357020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.357020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.357020 (E_RNA) where: Base-Base interactions energy: -251.405 where: short stacking energy: -106.364 Base-Backbone interact. energy: -1.687 local terms energy: -118.264920 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -24.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -361.890709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.890709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.890709 (E_RNA) where: Base-Base interactions energy: -239.849 where: short stacking energy: -108.454 Base-Backbone interact. energy: -0.813 local terms energy: -121.228656 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -30.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -348.136428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.136428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.136428 (E_RNA) where: Base-Base interactions energy: -242.052 where: short stacking energy: -103.261 Base-Backbone interact. energy: -0.212 local terms energy: -105.873091 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -24.274 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: 155 Temperature: 1.100000 Total energy: -346.831560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.831560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.831560 (E_RNA) where: Base-Base interactions energy: -243.596 where: short stacking energy: -103.022 Base-Backbone interact. energy: 0.402 local terms energy: -103.637645 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -21.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -318.983557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.983557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.983557 (E_RNA) where: Base-Base interactions energy: -220.624 where: short stacking energy: -98.445 Base-Backbone interact. energy: 0.089 local terms energy: -98.448298 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -25.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -302.341362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.341362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.341362 (E_RNA) where: Base-Base interactions energy: -205.112 where: short stacking energy: -102.020 Base-Backbone interact. energy: 1.141 local terms energy: -98.370891 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -28.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -269.262454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.262454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.262454 (E_RNA) where: Base-Base interactions energy: -181.563 where: short stacking energy: -71.900 Base-Backbone interact. energy: 0.569 local terms energy: -88.267810 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -16.081 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: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -244.043839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.043839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.043839 (E_RNA) where: Base-Base interactions energy: -151.437 where: short stacking energy: -67.477 Base-Backbone interact. energy: -0.171 local terms energy: -92.435876 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -18.497 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: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -150.876056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.876056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.876056 (E_RNA) where: Base-Base interactions energy: -84.641 where: short stacking energy: -48.330 Base-Backbone interact. energy: -1.383 local terms energy: -64.851841 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -0.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -395.507936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.507936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.507936 (E_RNA) where: Base-Base interactions energy: -269.599 where: short stacking energy: -110.359 Base-Backbone interact. energy: -0.397 local terms energy: -125.511913 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -32.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -379.135022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.135022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.135022 (E_RNA) where: Base-Base interactions energy: -266.959 where: short stacking energy: -118.119 Base-Backbone interact. energy: 0.493 local terms energy: -112.669593 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -28.316 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: 156 Temperature: 1.000000 Total energy: -367.309524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.309524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.309524 (E_RNA) where: Base-Base interactions energy: -245.615 where: short stacking energy: -112.929 Base-Backbone interact. energy: -1.470 local terms energy: -120.224500 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -29.872 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: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -345.194230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.194230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.194230 (E_RNA) where: Base-Base interactions energy: -238.396 where: short stacking energy: -104.104 Base-Backbone interact. energy: -0.014 local terms energy: -106.783385 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -25.402 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: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -334.440357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.440357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.440357 (E_RNA) where: Base-Base interactions energy: -230.162 where: short stacking energy: -112.871 Base-Backbone interact. energy: -0.955 local terms energy: -103.323144 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -30.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -337.035767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.035767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.035767 (E_RNA) where: Base-Base interactions energy: -230.674 where: short stacking energy: -100.125 Base-Backbone interact. energy: -0.697 local terms energy: -105.664085 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -15.727 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: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -288.923233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.923233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.923233 (E_RNA) where: Base-Base interactions energy: -183.463 where: short stacking energy: -89.717 Base-Backbone interact. energy: -0.695 local terms energy: -104.765124 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -19.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -279.252396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.252396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.252396 (E_RNA) where: Base-Base interactions energy: -193.271 where: short stacking energy: -76.173 Base-Backbone interact. energy: -0.572 local terms energy: -85.409188 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -16.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -247.906374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.906374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.906374 (E_RNA) where: Base-Base interactions energy: -156.107 where: short stacking energy: -63.451 Base-Backbone interact. energy: -0.188 local terms energy: -91.611784 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -12.937 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: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -124.005946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.005946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.005946 (E_RNA) where: Base-Base interactions energy: -49.977 where: short stacking energy: -35.868 Base-Backbone interact. energy: -0.586 local terms energy: -73.443280 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -12.371 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -8.075 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: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -390.041919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.041919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.041919 (E_RNA) where: Base-Base interactions energy: -267.359 where: short stacking energy: -108.214 Base-Backbone interact. energy: -0.448 local terms energy: -122.234574 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -31.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -372.842448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.842448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.842448 (E_RNA) where: Base-Base interactions energy: -246.664 where: short stacking energy: -122.029 Base-Backbone interact. energy: -0.071 local terms energy: -126.108077 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -34.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -374.040936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.040936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.040936 (E_RNA) where: Base-Base interactions energy: -254.006 where: short stacking energy: -105.112 Base-Backbone interact. energy: -0.208 local terms energy: -119.826889 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -27.543 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: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -351.939909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.939909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.939909 (E_RNA) where: Base-Base interactions energy: -249.687 where: short stacking energy: -104.495 Base-Backbone interact. energy: -0.578 local terms energy: -101.675039 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -22.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -349.204430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.204430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.204430 (E_RNA) where: Base-Base interactions energy: -229.918 where: short stacking energy: -102.396 Base-Backbone interact. energy: 0.919 local terms energy: -120.205475 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -34.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -331.733300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.733300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.733300 (E_RNA) where: Base-Base interactions energy: -222.198 where: short stacking energy: -85.763 Base-Backbone interact. energy: -0.502 local terms energy: -109.033409 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -23.865 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: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -298.372232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.372232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.372232 (E_RNA) where: Base-Base interactions energy: -197.691 where: short stacking energy: -103.594 Base-Backbone interact. energy: -0.111 local terms energy: -100.570541 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -27.742 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: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -274.029901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.029901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.029901 (E_RNA) where: Base-Base interactions energy: -194.718 where: short stacking energy: -85.523 Base-Backbone interact. energy: 2.749 local terms energy: -82.061366 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -16.777 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: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -268.081393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.081393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.081393 (E_RNA) where: Base-Base interactions energy: -185.100 where: short stacking energy: -76.559 Base-Backbone interact. energy: -0.170 local terms energy: -82.811074 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -20.489 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: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -109.135540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.135540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.135540 (E_RNA) where: Base-Base interactions energy: -43.675 where: short stacking energy: -38.711 Base-Backbone interact. energy: 1.792 local terms energy: -67.253248 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -1.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -388.374553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.374553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.374553 (E_RNA) where: Base-Base interactions energy: -261.555 where: short stacking energy: -121.160 Base-Backbone interact. energy: -0.503 local terms energy: -126.316883 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -30.765 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: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -382.140850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.140850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.140850 (E_RNA) where: Base-Base interactions energy: -270.388 where: short stacking energy: -108.488 Base-Backbone interact. energy: -0.506 local terms energy: -111.247652 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -30.437 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: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -372.013478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.013478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.013478 (E_RNA) where: Base-Base interactions energy: -255.112 where: short stacking energy: -107.982 Base-Backbone interact. energy: -0.073 local terms energy: -116.829158 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -26.511 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: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -363.243700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.243700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.243700 (E_RNA) where: Base-Base interactions energy: -245.312 where: short stacking energy: -108.328 Base-Backbone interact. energy: -0.567 local terms energy: -117.364497 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -27.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -342.915440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.915440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.915440 (E_RNA) where: Base-Base interactions energy: -232.452 where: short stacking energy: -93.262 Base-Backbone interact. energy: -0.022 local terms energy: -110.441639 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -28.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -348.573711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.573711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.573711 (E_RNA) where: Base-Base interactions energy: -243.122 where: short stacking energy: -115.032 Base-Backbone interact. energy: -0.010 local terms energy: -105.441337 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -27.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -294.238248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.238248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.238248 (E_RNA) where: Base-Base interactions energy: -202.670 where: short stacking energy: -95.972 Base-Backbone interact. energy: 1.343 local terms energy: -92.911659 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -22.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -282.653381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.653381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.653381 (E_RNA) where: Base-Base interactions energy: -181.833 where: short stacking energy: -81.874 Base-Backbone interact. energy: -0.184 local terms energy: -100.636901 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -20.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -246.026661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.026661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.026661 (E_RNA) where: Base-Base interactions energy: -174.981 where: short stacking energy: -72.138 Base-Backbone interact. energy: -0.275 local terms energy: -70.771465 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -6.106 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: 158 Temperature: 1.350000 Total energy: -112.797882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.797882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.797882 (E_RNA) where: Base-Base interactions energy: -40.656 where: short stacking energy: -34.135 Base-Backbone interact. energy: 1.346 local terms energy: -73.487865 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: 7.833 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: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -384.444208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.444208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.444208 (E_RNA) where: Base-Base interactions energy: -256.372 where: short stacking energy: -127.925 Base-Backbone interact. energy: -0.090 local terms energy: -127.982622 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -32.438 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: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -369.566119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.566119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.566119 (E_RNA) where: Base-Base interactions energy: -258.760 where: short stacking energy: -119.249 Base-Backbone interact. energy: -0.173 local terms energy: -110.633236 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -28.574 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: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -371.527983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.527983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.527983 (E_RNA) where: Base-Base interactions energy: -259.412 where: short stacking energy: -106.434 Base-Backbone interact. energy: -0.709 local terms energy: -111.406535 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -26.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -362.234422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.234422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.234422 (E_RNA) where: Base-Base interactions energy: -240.437 where: short stacking energy: -105.491 Base-Backbone interact. energy: -0.445 local terms energy: -121.351975 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -27.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -351.102910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.102910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.102910 (E_RNA) where: Base-Base interactions energy: -247.287 where: short stacking energy: -101.429 Base-Backbone interact. energy: -0.760 local terms energy: -103.056231 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -23.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -341.299088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.299088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.299088 (E_RNA) where: Base-Base interactions energy: -227.286 where: short stacking energy: -103.602 Base-Backbone interact. energy: -0.311 local terms energy: -113.702543 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -31.390 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: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -304.659436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.659436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.659436 (E_RNA) where: Base-Base interactions energy: -205.458 where: short stacking energy: -96.494 Base-Backbone interact. energy: -0.502 local terms energy: -98.699788 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -28.695 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: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -275.693686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.693686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.693686 (E_RNA) where: Base-Base interactions energy: -174.071 where: short stacking energy: -78.097 Base-Backbone interact. energy: -0.634 local terms energy: -100.988397 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -14.151 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: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -253.548813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.548813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.548813 (E_RNA) where: Base-Base interactions energy: -157.046 where: short stacking energy: -63.455 Base-Backbone interact. energy: -0.281 local terms energy: -96.222439 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -7.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -109.406615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.406615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.406615 (E_RNA) where: Base-Base interactions energy: -32.250 where: short stacking energy: -30.050 Base-Backbone interact. energy: -0.995 local terms energy: -76.161328 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: 2.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -380.630518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.630518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.630518 (E_RNA) where: Base-Base interactions energy: -267.824 where: short stacking energy: -110.594 Base-Backbone interact. energy: 1.421 local terms energy: -114.227291 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -29.318 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: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -378.774534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.774534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.774534 (E_RNA) where: Base-Base interactions energy: -260.684 where: short stacking energy: -129.532 Base-Backbone interact. energy: -0.071 local terms energy: -118.019402 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -33.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -367.738876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.738876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.738876 (E_RNA) where: Base-Base interactions energy: -253.940 where: short stacking energy: -114.894 Base-Backbone interact. energy: -0.875 local terms energy: -112.923847 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -26.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -364.915070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.915070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.915070 (E_RNA) where: Base-Base interactions energy: -256.717 where: short stacking energy: -104.701 Base-Backbone interact. energy: -1.282 local terms energy: -106.916267 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -29.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -358.821539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.821539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.821539 (E_RNA) where: Base-Base interactions energy: -251.450 where: short stacking energy: -107.636 Base-Backbone interact. energy: -0.238 local terms energy: -107.133883 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -12.613 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -29.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -345.592289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.592289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.592289 (E_RNA) where: Base-Base interactions energy: -227.045 where: short stacking energy: -104.942 Base-Backbone interact. energy: -0.695 local terms energy: -117.852756 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -266.454875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.454875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.454875 (E_RNA) where: Base-Base interactions energy: -178.778 where: short stacking energy: -77.943 Base-Backbone interact. energy: -1.268 local terms energy: -86.408386 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -12.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -282.521424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.521424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.521424 (E_RNA) where: Base-Base interactions energy: -183.996 where: short stacking energy: -81.919 Base-Backbone interact. energy: -0.100 local terms energy: -98.425631 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -20.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -258.416826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.416826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.416826 (E_RNA) where: Base-Base interactions energy: -188.566 where: short stacking energy: -72.812 Base-Backbone interact. energy: -0.504 local terms energy: -69.347710 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -12.379 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -11.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -123.661930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.661930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.661930 (E_RNA) where: Base-Base interactions energy: -55.497 where: short stacking energy: -52.670 Base-Backbone interact. energy: -0.198 local terms energy: -67.967581 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -2.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -393.806639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.806639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.806639 (E_RNA) where: Base-Base interactions energy: -274.260 where: short stacking energy: -120.541 Base-Backbone interact. energy: -0.190 local terms energy: -119.356830 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -27.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -369.064025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.064025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.064025 (E_RNA) where: Base-Base interactions energy: -251.832 where: short stacking energy: -108.971 Base-Backbone interact. energy: -1.068 local terms energy: -116.163843 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -30.596 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: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -363.937159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.937159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.937159 (E_RNA) where: Base-Base interactions energy: -249.525 where: short stacking energy: -112.645 Base-Backbone interact. energy: -0.005 local terms energy: -114.407919 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -33.588 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: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -358.088956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.088956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.088956 (E_RNA) where: Base-Base interactions energy: -247.400 where: short stacking energy: -102.816 Base-Backbone interact. energy: -0.309 local terms energy: -110.379333 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -28.003 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: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -354.069996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.069996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.069996 (E_RNA) where: Base-Base interactions energy: -243.571 where: short stacking energy: -97.383 Base-Backbone interact. energy: -1.406 local terms energy: -109.092919 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -22.546 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: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -336.397797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.397797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.397797 (E_RNA) where: Base-Base interactions energy: -219.549 where: short stacking energy: -95.192 Base-Backbone interact. energy: -0.041 local terms energy: -116.807853 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -29.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -324.570854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.570854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.570854 (E_RNA) where: Base-Base interactions energy: -221.315 where: short stacking energy: -95.703 Base-Backbone interact. energy: -0.237 local terms energy: -103.018168 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -272.164259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.164259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.164259 (E_RNA) where: Base-Base interactions energy: -186.580 where: short stacking energy: -78.231 Base-Backbone interact. energy: -0.496 local terms energy: -85.087884 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -15.023 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: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -252.538841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.538841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.538841 (E_RNA) where: Base-Base interactions energy: -153.918 where: short stacking energy: -71.063 Base-Backbone interact. energy: -0.957 local terms energy: -97.664005 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -17.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -112.976859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.976859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.976859 (E_RNA) where: Base-Base interactions energy: -33.851 where: short stacking energy: -33.851 Base-Backbone interact. energy: -0.690 local terms energy: -78.435979 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -5.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -389.488578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.488578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.488578 (E_RNA) where: Base-Base interactions energy: -268.715 where: short stacking energy: -121.386 Base-Backbone interact. energy: -0.678 local terms energy: -120.094699 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -29.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -382.496384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.496384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.496384 (E_RNA) where: Base-Base interactions energy: -265.526 where: short stacking energy: -113.794 Base-Backbone interact. energy: -0.295 local terms energy: -116.674684 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -28.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -377.471292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.471292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.471292 (E_RNA) where: Base-Base interactions energy: -261.116 where: short stacking energy: -114.745 Base-Backbone interact. energy: -0.418 local terms energy: -115.937283 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -27.211 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: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -353.141357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.141357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.141357 (E_RNA) where: Base-Base interactions energy: -231.262 where: short stacking energy: -105.072 Base-Backbone interact. energy: -0.659 local terms energy: -121.220113 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -30.994 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: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -352.254101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.254101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.254101 (E_RNA) where: Base-Base interactions energy: -227.667 where: short stacking energy: -102.394 Base-Backbone interact. energy: -0.130 local terms energy: -124.456715 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -27.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -351.906949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.906949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.906949 (E_RNA) where: Base-Base interactions energy: -252.733 where: short stacking energy: -95.945 Base-Backbone interact. energy: -0.594 local terms energy: -98.579302 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -27.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -308.962686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.962686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.962686 (E_RNA) where: Base-Base interactions energy: -205.588 where: short stacking energy: -93.950 Base-Backbone interact. energy: -0.046 local terms energy: -103.328788 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -25.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -264.081120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.081120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.081120 (E_RNA) where: Base-Base interactions energy: -177.775 where: short stacking energy: -80.606 Base-Backbone interact. energy: 1.431 local terms energy: -87.737260 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -7.239 tors. eta vs tors. theta energy: -24.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -253.826459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.826459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.826459 (E_RNA) where: Base-Base interactions energy: -156.821 where: short stacking energy: -78.195 Base-Backbone interact. energy: -0.292 local terms energy: -96.712555 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -17.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -119.243873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.243873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.243873 (E_RNA) where: Base-Base interactions energy: -47.434 where: short stacking energy: -33.316 Base-Backbone interact. energy: 0.080 local terms energy: -71.890353 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -1.278 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: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -388.548356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.548356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.548356 (E_RNA) where: Base-Base interactions energy: -268.445 where: short stacking energy: -114.153 Base-Backbone interact. energy: -1.629 local terms energy: -118.474494 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -29.801 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: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -393.132726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.132726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.132726 (E_RNA) where: Base-Base interactions energy: -279.491 where: short stacking energy: -116.577 Base-Backbone interact. energy: 1.044 local terms energy: -114.686148 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -24.432 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: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -378.270326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.270326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.270326 (E_RNA) where: Base-Base interactions energy: -270.616 where: short stacking energy: -108.427 Base-Backbone interact. energy: -0.146 local terms energy: -107.508495 where: bonds (distance) C4'-P energy: -11.152 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -28.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -349.803966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.803966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.803966 (E_RNA) where: Base-Base interactions energy: -244.795 where: short stacking energy: -102.405 Base-Backbone interact. energy: -0.607 local terms energy: -104.402012 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -23.443 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: 163 Temperature: 1.100000 Total energy: -358.280031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.280031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.280031 (E_RNA) where: Base-Base interactions energy: -248.559 where: short stacking energy: -105.455 Base-Backbone interact. energy: -0.121 local terms energy: -109.599365 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -29.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -356.097136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.097136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.097136 (E_RNA) where: Base-Base interactions energy: -238.471 where: short stacking energy: -96.840 Base-Backbone interact. energy: -0.354 local terms energy: -117.272699 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -27.380 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: 163 Temperature: 1.200000 Total energy: -318.752759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.752759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.752759 (E_RNA) where: Base-Base interactions energy: -217.208 where: short stacking energy: -96.421 Base-Backbone interact. energy: -0.173 local terms energy: -101.372050 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -22.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -275.846289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.846289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.846289 (E_RNA) where: Base-Base interactions energy: -176.314 where: short stacking energy: -77.947 Base-Backbone interact. energy: -0.176 local terms energy: -99.355975 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -13.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -266.594464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.594464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.594464 (E_RNA) where: Base-Base interactions energy: -180.281 where: short stacking energy: -75.554 Base-Backbone interact. energy: -0.376 local terms energy: -85.937662 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -15.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -129.388660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.388660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.388660 (E_RNA) where: Base-Base interactions energy: -49.727 where: short stacking energy: -38.430 Base-Backbone interact. energy: 0.456 local terms energy: -80.117146 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -12.303 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -12.641 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: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -405.373703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.373703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.373703 (E_RNA) where: Base-Base interactions energy: -272.751 where: short stacking energy: -118.821 Base-Backbone interact. energy: -2.885 local terms energy: -129.738427 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -31.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -374.009028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.009028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.009028 (E_RNA) where: Base-Base interactions energy: -258.921 where: short stacking energy: -107.027 Base-Backbone interact. energy: -0.351 local terms energy: -114.737178 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -26.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -341.895208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.895208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.895208 (E_RNA) where: Base-Base interactions energy: -229.084 where: short stacking energy: -91.777 Base-Backbone interact. energy: -0.131 local terms energy: -112.680845 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -26.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -362.900668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.900668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.900668 (E_RNA) where: Base-Base interactions energy: -260.438 where: short stacking energy: -107.976 Base-Backbone interact. energy: 0.096 local terms energy: -102.558898 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -24.926 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: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -342.701516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.701516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.701516 (E_RNA) where: Base-Base interactions energy: -241.178 where: short stacking energy: -96.614 Base-Backbone interact. energy: 0.032 local terms energy: -101.554704 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -17.863 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: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -347.002945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.002945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.002945 (E_RNA) where: Base-Base interactions energy: -234.839 where: short stacking energy: -87.752 Base-Backbone interact. energy: -0.836 local terms energy: -111.328683 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -27.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -304.209313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.209313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.209313 (E_RNA) where: Base-Base interactions energy: -197.254 where: short stacking energy: -88.694 Base-Backbone interact. energy: -0.266 local terms energy: -106.689584 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -21.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -265.733007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.733007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.733007 (E_RNA) where: Base-Base interactions energy: -175.589 where: short stacking energy: -80.497 Base-Backbone interact. energy: -0.404 local terms energy: -89.740892 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -12.345 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: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -253.128455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.128455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.128455 (E_RNA) where: Base-Base interactions energy: -166.504 where: short stacking energy: -75.950 Base-Backbone interact. energy: -0.378 local terms energy: -86.246815 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -13.385 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -15.683 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: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -113.311968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.311968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.311968 (E_RNA) where: Base-Base interactions energy: -37.696 where: short stacking energy: -35.213 Base-Backbone interact. energy: -0.475 local terms energy: -75.140615 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -10.524 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: 165 Temperature: 0.900000 Total energy: -391.991967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.991967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.991967 (E_RNA) where: Base-Base interactions energy: -270.704 where: short stacking energy: -121.681 Base-Backbone interact. energy: 0.411 local terms energy: -121.699352 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -32.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -389.442838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.442838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.442838 (E_RNA) where: Base-Base interactions energy: -280.613 where: short stacking energy: -114.794 Base-Backbone interact. energy: -0.933 local terms energy: -107.896910 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -23.976 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: 165 Temperature: 1.000000 Total energy: -356.696949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.696949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.696949 (E_RNA) where: Base-Base interactions energy: -239.717 where: short stacking energy: -105.810 Base-Backbone interact. energy: -0.103 local terms energy: -116.876845 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -30.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -362.989223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.989223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.989223 (E_RNA) where: Base-Base interactions energy: -247.432 where: short stacking energy: -102.708 Base-Backbone interact. energy: 0.731 local terms energy: -116.287512 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -24.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -352.162244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.162244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.162244 (E_RNA) where: Base-Base interactions energy: -242.578 where: short stacking energy: -115.247 Base-Backbone interact. energy: -0.020 local terms energy: -109.563883 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -32.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -365.598559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.598559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.598559 (E_RNA) where: Base-Base interactions energy: -248.973 where: short stacking energy: -98.824 Base-Backbone interact. energy: -0.704 local terms energy: -115.921711 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -29.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -280.853093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.853093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.853093 (E_RNA) where: Base-Base interactions energy: -181.291 where: short stacking energy: -77.728 Base-Backbone interact. energy: -0.439 local terms energy: -99.122896 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -23.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -270.885130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.885130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.885130 (E_RNA) where: Base-Base interactions energy: -175.848 where: short stacking energy: -76.688 Base-Backbone interact. energy: -0.177 local terms energy: -94.860383 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -10.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -272.018237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.018237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.018237 (E_RNA) where: Base-Base interactions energy: -182.055 where: short stacking energy: -79.357 Base-Backbone interact. energy: -0.209 local terms energy: -89.754148 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -17.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -114.198688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.198688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.198688 (E_RNA) where: Base-Base interactions energy: -37.813 where: short stacking energy: -37.813 Base-Backbone interact. energy: -1.065 local terms energy: -75.320603 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -0.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -383.719961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.719961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.719961 (E_RNA) where: Base-Base interactions energy: -269.239 where: short stacking energy: -115.021 Base-Backbone interact. energy: -0.838 local terms energy: -113.643045 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -24.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -381.016390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.016390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.016390 (E_RNA) where: Base-Base interactions energy: -262.185 where: short stacking energy: -110.604 Base-Backbone interact. energy: -0.842 local terms energy: -117.989364 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -27.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -370.842750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.842750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.842750 (E_RNA) where: Base-Base interactions energy: -249.298 where: short stacking energy: -106.962 Base-Backbone interact. energy: -1.076 local terms energy: -120.469156 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -26.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -347.926415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.926415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.926415 (E_RNA) where: Base-Base interactions energy: -232.579 where: short stacking energy: -103.696 Base-Backbone interact. energy: -0.352 local terms energy: -114.995229 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -30.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -339.106736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.106736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.106736 (E_RNA) where: Base-Base interactions energy: -239.786 where: short stacking energy: -103.163 Base-Backbone interact. energy: -0.088 local terms energy: -99.232748 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -26.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -355.864356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.864356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.864356 (E_RNA) where: Base-Base interactions energy: -245.388 where: short stacking energy: -102.849 Base-Backbone interact. energy: -0.450 local terms energy: -110.026350 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -32.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -286.602231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.602231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.602231 (E_RNA) where: Base-Base interactions energy: -187.344 where: short stacking energy: -80.683 Base-Backbone interact. energy: -1.706 local terms energy: -97.552203 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -15.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -279.814842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.814842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.814842 (E_RNA) where: Base-Base interactions energy: -181.255 where: short stacking energy: -64.860 Base-Backbone interact. energy: -0.504 local terms energy: -98.056176 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -15.075 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: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -263.338501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.338501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.338501 (E_RNA) where: Base-Base interactions energy: -180.139 where: short stacking energy: -68.497 Base-Backbone interact. energy: -0.522 local terms energy: -82.677883 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -11.850 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: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -115.586911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.586911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.586911 (E_RNA) where: Base-Base interactions energy: -38.277 where: short stacking energy: -36.406 Base-Backbone interact. energy: 0.227 local terms energy: -77.536902 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -17.269 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: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -366.177656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.177656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.177656 (E_RNA) where: Base-Base interactions energy: -262.030 where: short stacking energy: -108.565 Base-Backbone interact. energy: -0.776 local terms energy: -103.371636 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -23.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -366.751902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.751902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.751902 (E_RNA) where: Base-Base interactions energy: -253.885 where: short stacking energy: -111.047 Base-Backbone interact. energy: -0.699 local terms energy: -112.168111 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -26.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -371.559019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.559019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.559019 (E_RNA) where: Base-Base interactions energy: -256.654 where: short stacking energy: -109.394 Base-Backbone interact. energy: -0.130 local terms energy: -114.775059 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -24.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -351.531143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.531143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.531143 (E_RNA) where: Base-Base interactions energy: -230.064 where: short stacking energy: -103.203 Base-Backbone interact. energy: -0.079 local terms energy: -121.388179 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -29.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -335.897722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.897722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.897722 (E_RNA) where: Base-Base interactions energy: -225.702 where: short stacking energy: -100.773 Base-Backbone interact. energy: -0.050 local terms energy: -110.145890 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -29.869 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: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -340.872259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.872259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.872259 (E_RNA) where: Base-Base interactions energy: -239.252 where: short stacking energy: -84.794 Base-Backbone interact. energy: 0.737 local terms energy: -102.356731 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -28.090 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: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -280.262343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.262343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.262343 (E_RNA) where: Base-Base interactions energy: -179.109 where: short stacking energy: -71.899 Base-Backbone interact. energy: -1.184 local terms energy: -99.969565 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -14.946 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: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -238.286588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.286588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.286588 (E_RNA) where: Base-Base interactions energy: -148.535 where: short stacking energy: -65.023 Base-Backbone interact. energy: 0.013 local terms energy: -89.764947 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -16.546 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: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -269.373321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.373321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.373321 (E_RNA) where: Base-Base interactions energy: -171.983 where: short stacking energy: -76.579 Base-Backbone interact. energy: -0.417 local terms energy: -96.973232 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -18.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -110.060170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.060170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.060170 (E_RNA) where: Base-Base interactions energy: -41.035 where: short stacking energy: -41.360 Base-Backbone interact. energy: -0.684 local terms energy: -68.340775 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -4.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -382.328610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.328610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.328610 (E_RNA) where: Base-Base interactions energy: -273.044 where: short stacking energy: -113.875 Base-Backbone interact. energy: 0.234 local terms energy: -109.519284 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -29.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -366.269168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.269168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.269168 (E_RNA) where: Base-Base interactions energy: -255.600 where: short stacking energy: -109.598 Base-Backbone interact. energy: -0.286 local terms energy: -110.384032 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -25.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -367.444415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.444415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.444415 (E_RNA) where: Base-Base interactions energy: -251.248 where: short stacking energy: -114.526 Base-Backbone interact. energy: -0.183 local terms energy: -116.013250 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -31.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -349.560847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.560847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.560847 (E_RNA) where: Base-Base interactions energy: -239.906 where: short stacking energy: -111.376 Base-Backbone interact. energy: -0.765 local terms energy: -108.890481 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -26.484 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: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -358.699082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.699082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.699082 (E_RNA) where: Base-Base interactions energy: -237.259 where: short stacking energy: -100.306 Base-Backbone interact. energy: 0.305 local terms energy: -121.745914 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -32.655 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: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -344.718761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.718761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.718761 (E_RNA) where: Base-Base interactions energy: -237.064 where: short stacking energy: -109.685 Base-Backbone interact. energy: -0.001 local terms energy: -107.653814 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -26.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -324.644195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.644195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.644195 (E_RNA) where: Base-Base interactions energy: -217.874 where: short stacking energy: -98.962 Base-Backbone interact. energy: -0.798 local terms energy: -105.972833 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -23.781 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: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -278.913900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.913900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.913900 (E_RNA) where: Base-Base interactions energy: -185.898 where: short stacking energy: -75.582 Base-Backbone interact. energy: -0.267 local terms energy: -92.748364 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -15.236 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: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -260.662686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.662686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.662686 (E_RNA) where: Base-Base interactions energy: -172.180 where: short stacking energy: -81.586 Base-Backbone interact. energy: -0.054 local terms energy: -88.429005 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -19.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -112.082010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.082010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.082010 (E_RNA) where: Base-Base interactions energy: -47.420 where: short stacking energy: -43.651 Base-Backbone interact. energy: -0.626 local terms energy: -64.035871 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -10.579 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: 1.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -388.849458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.849458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.849458 (E_RNA) where: Base-Base interactions energy: -266.194 where: short stacking energy: -119.884 Base-Backbone interact. energy: -0.343 local terms energy: -122.313355 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -29.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -366.112279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.112279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.112279 (E_RNA) where: Base-Base interactions energy: -250.095 where: short stacking energy: -110.214 Base-Backbone interact. energy: 0.091 local terms energy: -116.108944 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -33.296 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: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -360.018041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.018041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.018041 (E_RNA) where: Base-Base interactions energy: -255.451 where: short stacking energy: -114.349 Base-Backbone interact. energy: -0.939 local terms energy: -103.628550 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -25.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -343.706371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.706371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.706371 (E_RNA) where: Base-Base interactions energy: -237.904 where: short stacking energy: -94.610 Base-Backbone interact. energy: -1.003 local terms energy: -104.799594 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -22.965 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: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -347.347697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.347697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.347697 (E_RNA) where: Base-Base interactions energy: -241.590 where: short stacking energy: -109.355 Base-Backbone interact. energy: -0.585 local terms energy: -105.172715 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -27.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -325.794542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.794542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.794542 (E_RNA) where: Base-Base interactions energy: -224.754 where: short stacking energy: -100.941 Base-Backbone interact. energy: -0.747 local terms energy: -100.293692 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -26.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -333.182341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.182341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.182341 (E_RNA) where: Base-Base interactions energy: -233.387 where: short stacking energy: -96.216 Base-Backbone interact. energy: -0.319 local terms energy: -99.476747 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -22.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -284.836925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.836925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.836925 (E_RNA) where: Base-Base interactions energy: -178.176 where: short stacking energy: -78.943 Base-Backbone interact. energy: -0.499 local terms energy: -106.162430 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -25.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -289.515885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.515885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.515885 (E_RNA) where: Base-Base interactions energy: -196.269 where: short stacking energy: -84.634 Base-Backbone interact. energy: -0.313 local terms energy: -92.934111 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -18.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -105.865596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.865596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.865596 (E_RNA) where: Base-Base interactions energy: -30.110 where: short stacking energy: -31.138 Base-Backbone interact. energy: 0.349 local terms energy: -76.105262 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -11.533 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: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -373.985598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.985598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.985598 (E_RNA) where: Base-Base interactions energy: -258.954 where: short stacking energy: -106.108 Base-Backbone interact. energy: -0.757 local terms energy: -114.274511 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -28.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -372.818478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.818478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.818478 (E_RNA) where: Base-Base interactions energy: -251.595 where: short stacking energy: -107.036 Base-Backbone interact. energy: -0.863 local terms energy: -120.360124 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -29.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -358.296977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.296977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.296977 (E_RNA) where: Base-Base interactions energy: -244.643 where: short stacking energy: -106.561 Base-Backbone interact. energy: -0.053 local terms energy: -113.600651 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -25.177 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: 170 Temperature: 1.050000 Total energy: -347.844127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.844127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.844127 (E_RNA) where: Base-Base interactions energy: -241.362 where: short stacking energy: -88.719 Base-Backbone interact. energy: -1.002 local terms energy: -105.480227 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -22.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -343.143533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.143533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.143533 (E_RNA) where: Base-Base interactions energy: -240.716 where: short stacking energy: -105.649 Base-Backbone interact. energy: -0.217 local terms energy: -102.210639 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -25.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -348.715018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.715018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.715018 (E_RNA) where: Base-Base interactions energy: -239.810 where: short stacking energy: -112.011 Base-Backbone interact. energy: 1.348 local terms energy: -110.253119 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -31.900 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: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -313.748129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.748129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.748129 (E_RNA) where: Base-Base interactions energy: -209.007 where: short stacking energy: -97.766 Base-Backbone interact. energy: -0.186 local terms energy: -104.554534 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -15.213 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: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -310.412338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.412338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.412338 (E_RNA) where: Base-Base interactions energy: -216.788 where: short stacking energy: -96.117 Base-Backbone interact. energy: -1.073 local terms energy: -92.551088 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -25.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -278.527411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.527411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.527411 (E_RNA) where: Base-Base interactions energy: -184.484 where: short stacking energy: -89.829 Base-Backbone interact. energy: -0.095 local terms energy: -93.948896 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -20.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -118.236043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.236043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.236043 (E_RNA) where: Base-Base interactions energy: -50.418 where: short stacking energy: -37.473 Base-Backbone interact. energy: -0.355 local terms energy: -67.462938 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -9.571 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: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -389.865873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.865873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.865873 (E_RNA) where: Base-Base interactions energy: -269.120 where: short stacking energy: -118.697 Base-Backbone interact. energy: -0.519 local terms energy: -120.226699 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -30.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -383.607119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.607119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.607119 (E_RNA) where: Base-Base interactions energy: -263.934 where: short stacking energy: -112.171 Base-Backbone interact. energy: 1.750 local terms energy: -121.422903 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -28.339 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: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -357.017466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.017466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.017466 (E_RNA) where: Base-Base interactions energy: -240.049 where: short stacking energy: -104.002 Base-Backbone interact. energy: -0.740 local terms energy: -116.227892 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -28.659 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: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -343.189654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.189654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.189654 (E_RNA) where: Base-Base interactions energy: -234.495 where: short stacking energy: -96.985 Base-Backbone interact. energy: 1.062 local terms energy: -109.757057 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -26.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -346.475366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.475366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.475366 (E_RNA) where: Base-Base interactions energy: -236.125 where: short stacking energy: -104.617 Base-Backbone interact. energy: -0.764 local terms energy: -109.585949 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -31.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -312.276751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.276751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.276751 (E_RNA) where: Base-Base interactions energy: -210.851 where: short stacking energy: -99.420 Base-Backbone interact. energy: 0.264 local terms energy: -101.689043 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -26.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -314.228562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.228562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.228562 (E_RNA) where: Base-Base interactions energy: -219.758 where: short stacking energy: -97.547 Base-Backbone interact. energy: -0.156 local terms energy: -94.313897 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -31.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -291.840786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.840786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.840786 (E_RNA) where: Base-Base interactions energy: -201.658 where: short stacking energy: -90.564 Base-Backbone interact. energy: -1.505 local terms energy: -88.677431 where: bonds (distance) C4'-P energy: -12.780 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: -21.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -244.951127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.951127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.951127 (E_RNA) where: Base-Base interactions energy: -169.754 where: short stacking energy: -72.780 Base-Backbone interact. energy: -0.216 local terms energy: -74.981344 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -13.336 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: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -117.068281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.068281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.068281 (E_RNA) where: Base-Base interactions energy: -39.138 where: short stacking energy: -34.362 Base-Backbone interact. energy: -0.129 local terms energy: -77.801105 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -0.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -383.751847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.751847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.751847 (E_RNA) where: Base-Base interactions energy: -261.737 where: short stacking energy: -119.491 Base-Backbone interact. energy: -0.292 local terms energy: -121.722658 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -30.780 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: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -368.005589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.005589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.005589 (E_RNA) where: Base-Base interactions energy: -251.304 where: short stacking energy: -101.743 Base-Backbone interact. energy: -0.420 local terms energy: -116.281585 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -28.158 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: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -339.293959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.293959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.293959 (E_RNA) where: Base-Base interactions energy: -233.718 where: short stacking energy: -105.576 Base-Backbone interact. energy: -0.321 local terms energy: -105.254760 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -360.899736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.899736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.899736 (E_RNA) where: Base-Base interactions energy: -256.330 where: short stacking energy: -108.193 Base-Backbone interact. energy: -1.257 local terms energy: -103.313029 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -25.285 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: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -351.511029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.511029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.511029 (E_RNA) where: Base-Base interactions energy: -235.238 where: short stacking energy: -109.727 Base-Backbone interact. energy: -0.076 local terms energy: -116.196990 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -33.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -296.388908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.388908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.388908 (E_RNA) where: Base-Base interactions energy: -193.269 where: short stacking energy: -78.385 Base-Backbone interact. energy: -0.084 local terms energy: -103.035759 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -22.488 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: 172 Temperature: 1.200000 Total energy: -299.514790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.514790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.514790 (E_RNA) where: Base-Base interactions energy: -193.699 where: short stacking energy: -96.411 Base-Backbone interact. energy: -0.290 local terms energy: -105.525624 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -25.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -283.597474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.597474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.597474 (E_RNA) where: Base-Base interactions energy: -200.305 where: short stacking energy: -77.395 Base-Backbone interact. energy: -0.364 local terms energy: -82.927975 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -12.902 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -20.888 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: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -286.559725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.559725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.559725 (E_RNA) where: Base-Base interactions energy: -185.277 where: short stacking energy: -82.510 Base-Backbone interact. energy: -0.265 local terms energy: -101.017376 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -26.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -115.659926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.659926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.659926 (E_RNA) where: Base-Base interactions energy: -45.071 where: short stacking energy: -36.042 Base-Backbone interact. energy: -0.743 local terms energy: -69.845757 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -4.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -375.646198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.646198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.646198 (E_RNA) where: Base-Base interactions energy: -256.494 where: short stacking energy: -114.183 Base-Backbone interact. energy: -0.638 local terms energy: -118.513536 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -26.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -357.550531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.550531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.550531 (E_RNA) where: Base-Base interactions energy: -241.961 where: short stacking energy: -91.379 Base-Backbone interact. energy: -0.934 local terms energy: -114.655522 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -29.178 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: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -367.688883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.688883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.688883 (E_RNA) where: Base-Base interactions energy: -258.175 where: short stacking energy: -115.869 Base-Backbone interact. energy: -0.169 local terms energy: -109.344887 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -28.538 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: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -354.240478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.240478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.240478 (E_RNA) where: Base-Base interactions energy: -236.355 where: short stacking energy: -110.437 Base-Backbone interact. energy: -0.479 local terms energy: -117.406368 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -31.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -344.860217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.860217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.860217 (E_RNA) where: Base-Base interactions energy: -246.801 where: short stacking energy: -111.498 Base-Backbone interact. energy: 0.377 local terms energy: -98.436114 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -26.539 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: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -336.013971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.013971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.013971 (E_RNA) where: Base-Base interactions energy: -225.103 where: short stacking energy: -97.521 Base-Backbone interact. energy: -0.520 local terms energy: -110.390950 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -27.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -290.614481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.614481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.614481 (E_RNA) where: Base-Base interactions energy: -189.647 where: short stacking energy: -76.521 Base-Backbone interact. energy: -0.691 local terms energy: -100.276603 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -21.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -266.497442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.497442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.497442 (E_RNA) where: Base-Base interactions energy: -175.797 where: short stacking energy: -76.765 Base-Backbone interact. energy: 0.204 local terms energy: -90.904341 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -14.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -277.597803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.597803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.597803 (E_RNA) where: Base-Base interactions energy: -201.922 where: short stacking energy: -77.382 Base-Backbone interact. energy: -0.050 local terms energy: -75.625408 where: bonds (distance) C4'-P energy: -6.169 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -11.997 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: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -107.316639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.316639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.316639 (E_RNA) where: Base-Base interactions energy: -41.945 where: short stacking energy: -30.211 Base-Backbone interact. energy: -0.494 local terms energy: -64.877425 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -5.321 tors. eta vs tors. theta energy: -0.648 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: 174 Temperature: 0.900000 Total energy: -380.448006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.448006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.448006 (E_RNA) where: Base-Base interactions energy: -257.817 where: short stacking energy: -110.003 Base-Backbone interact. energy: -0.414 local terms energy: -122.217203 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -34.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -380.617411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.617411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.617411 (E_RNA) where: Base-Base interactions energy: -261.532 where: short stacking energy: -113.392 Base-Backbone interact. energy: -0.004 local terms energy: -119.081584 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -30.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -370.289338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.289338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.289338 (E_RNA) where: Base-Base interactions energy: -253.070 where: short stacking energy: -102.461 Base-Backbone interact. energy: -0.516 local terms energy: -116.703192 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -26.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -354.118928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.118928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.118928 (E_RNA) where: Base-Base interactions energy: -233.855 where: short stacking energy: -106.367 Base-Backbone interact. energy: -0.022 local terms energy: -120.241773 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -32.908 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: 174 Temperature: 1.100000 Total energy: -345.117283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.117283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.117283 (E_RNA) where: Base-Base interactions energy: -233.588 where: short stacking energy: -106.254 Base-Backbone interact. energy: -0.923 local terms energy: -110.606492 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -30.957 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: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -339.556048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.556048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.556048 (E_RNA) where: Base-Base interactions energy: -242.838 where: short stacking energy: -98.581 Base-Backbone interact. energy: -0.438 local terms energy: -96.279637 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -18.464 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: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -291.323864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.323864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.323864 (E_RNA) where: Base-Base interactions energy: -193.063 where: short stacking energy: -92.307 Base-Backbone interact. energy: -0.109 local terms energy: -98.152397 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -18.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -290.798210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.798210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.798210 (E_RNA) where: Base-Base interactions energy: -196.555 where: short stacking energy: -90.611 Base-Backbone interact. energy: -0.255 local terms energy: -93.988709 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -23.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -255.834780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.834780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.834780 (E_RNA) where: Base-Base interactions energy: -175.797 where: short stacking energy: -72.793 Base-Backbone interact. energy: -0.271 local terms energy: -79.766357 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -18.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -127.036786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.036786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.036786 (E_RNA) where: Base-Base interactions energy: -59.843 where: short stacking energy: -58.714 Base-Backbone interact. energy: 3.976 local terms energy: -71.169588 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -9.845 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: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -377.564617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.564617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.564617 (E_RNA) where: Base-Base interactions energy: -257.349 where: short stacking energy: -110.109 Base-Backbone interact. energy: 0.377 local terms energy: -120.592760 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -30.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -381.213261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.213261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.213261 (E_RNA) where: Base-Base interactions energy: -260.074 where: short stacking energy: -116.102 Base-Backbone interact. energy: -0.901 local terms energy: -120.238131 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -31.347 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: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -370.437928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.437928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.437928 (E_RNA) where: Base-Base interactions energy: -258.451 where: short stacking energy: -112.821 Base-Backbone interact. energy: -0.969 local terms energy: -111.018396 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -24.314 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: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -361.129024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.129024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.129024 (E_RNA) where: Base-Base interactions energy: -246.479 where: short stacking energy: -102.330 Base-Backbone interact. energy: -0.930 local terms energy: -113.720044 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -28.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -356.691885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.691885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.691885 (E_RNA) where: Base-Base interactions energy: -251.832 where: short stacking energy: -114.837 Base-Backbone interact. energy: -0.040 local terms energy: -104.819639 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -31.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -341.754747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.754747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.754747 (E_RNA) where: Base-Base interactions energy: -228.302 where: short stacking energy: -99.551 Base-Backbone interact. energy: -0.345 local terms energy: -113.107199 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -23.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -306.187481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.187481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.187481 (E_RNA) where: Base-Base interactions energy: -199.166 where: short stacking energy: -91.904 Base-Backbone interact. energy: -0.166 local terms energy: -106.854951 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -24.589 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: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -277.411889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.411889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.411889 (E_RNA) where: Base-Base interactions energy: -180.804 where: short stacking energy: -72.270 Base-Backbone interact. energy: -1.316 local terms energy: -95.292587 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -14.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -257.233479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.233479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.233479 (E_RNA) where: Base-Base interactions energy: -175.898 where: short stacking energy: -68.429 Base-Backbone interact. energy: -0.122 local terms energy: -81.213959 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -15.410 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: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -119.970356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.970356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.970356 (E_RNA) where: Base-Base interactions energy: -46.160 where: short stacking energy: -40.458 Base-Backbone interact. energy: -0.109 local terms energy: -73.700905 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -12.790 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -4.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -377.047944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.047944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.047944 (E_RNA) where: Base-Base interactions energy: -260.681 where: short stacking energy: -119.393 Base-Backbone interact. energy: -0.012 local terms energy: -116.354928 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -30.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -366.414590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.414590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.414590 (E_RNA) where: Base-Base interactions energy: -258.244 where: short stacking energy: -109.972 Base-Backbone interact. energy: -0.508 local terms energy: -107.663086 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -29.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -366.517794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.517794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.517794 (E_RNA) where: Base-Base interactions energy: -247.641 where: short stacking energy: -117.402 Base-Backbone interact. energy: -0.403 local terms energy: -118.473051 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -32.332 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: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -349.340154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.340154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.340154 (E_RNA) where: Base-Base interactions energy: -243.158 where: short stacking energy: -105.037 Base-Backbone interact. energy: -0.474 local terms energy: -105.708644 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -22.906 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: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -337.369477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.369477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.369477 (E_RNA) where: Base-Base interactions energy: -222.331 where: short stacking energy: -103.913 Base-Backbone interact. energy: 0.089 local terms energy: -115.127398 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -29.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -334.290421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.290421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.290421 (E_RNA) where: Base-Base interactions energy: -235.687 where: short stacking energy: -101.345 Base-Backbone interact. energy: -0.076 local terms energy: -98.527584 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -18.781 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: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -308.767139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.767139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.767139 (E_RNA) where: Base-Base interactions energy: -195.967 where: short stacking energy: -86.073 Base-Backbone interact. energy: -0.104 local terms energy: -112.696323 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -23.859 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: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -300.567286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.567286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.567286 (E_RNA) where: Base-Base interactions energy: -202.318 where: short stacking energy: -92.088 Base-Backbone interact. energy: -0.178 local terms energy: -98.071288 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -24.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -245.874902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.874902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.874902 (E_RNA) where: Base-Base interactions energy: -160.226 where: short stacking energy: -66.334 Base-Backbone interact. energy: 0.475 local terms energy: -86.123288 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -13.652 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: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -107.074673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.074673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.074673 (E_RNA) where: Base-Base interactions energy: -46.133 where: short stacking energy: -37.692 Base-Backbone interact. energy: -0.180 local terms energy: -60.761442 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -2.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -387.131731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.131731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.131731 (E_RNA) where: Base-Base interactions energy: -266.963 where: short stacking energy: -123.603 Base-Backbone interact. energy: -0.062 local terms energy: -120.105764 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -29.896 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: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -381.014904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.014904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.014904 (E_RNA) where: Base-Base interactions energy: -269.305 where: short stacking energy: -106.305 Base-Backbone interact. energy: -0.457 local terms energy: -111.253253 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -27.048 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: 177 Temperature: 1.000000 Total energy: -359.256453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.256453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.256453 (E_RNA) where: Base-Base interactions energy: -246.190 where: short stacking energy: -117.632 Base-Backbone interact. energy: -0.242 local terms energy: -112.825119 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -34.002 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: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -355.752499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.752499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.752499 (E_RNA) where: Base-Base interactions energy: -242.363 where: short stacking energy: -114.686 Base-Backbone interact. energy: -0.026 local terms energy: -113.363246 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -29.629 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: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -354.675555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.675555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.675555 (E_RNA) where: Base-Base interactions energy: -248.954 where: short stacking energy: -105.458 Base-Backbone interact. energy: -0.515 local terms energy: -105.206399 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -27.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -335.692308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.692308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.692308 (E_RNA) where: Base-Base interactions energy: -236.399 where: short stacking energy: -104.157 Base-Backbone interact. energy: -0.165 local terms energy: -99.128485 where: bonds (distance) C4'-P energy: -10.811 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -27.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -288.944629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.944629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.944629 (E_RNA) where: Base-Base interactions energy: -190.996 where: short stacking energy: -80.751 Base-Backbone interact. energy: 0.231 local terms energy: -98.180416 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -20.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -290.293532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.293532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.293532 (E_RNA) where: Base-Base interactions energy: -188.860 where: short stacking energy: -79.485 Base-Backbone interact. energy: -0.298 local terms energy: -101.135068 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -18.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -256.436105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.436105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.436105 (E_RNA) where: Base-Base interactions energy: -164.793 where: short stacking energy: -76.384 Base-Backbone interact. energy: -1.565 local terms energy: -90.078443 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -5.752 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: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -109.949308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.949308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.949308 (E_RNA) where: Base-Base interactions energy: -44.558 where: short stacking energy: -35.362 Base-Backbone interact. energy: -1.197 local terms energy: -64.194989 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: 2.121 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: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -374.799925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.799925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.799925 (E_RNA) where: Base-Base interactions energy: -255.612 where: short stacking energy: -123.351 Base-Backbone interact. energy: -0.315 local terms energy: -118.872170 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -384.798310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.798310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.798310 (E_RNA) where: Base-Base interactions energy: -271.071 where: short stacking energy: -111.366 Base-Backbone interact. energy: 0.001 local terms energy: -113.728292 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -31.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -357.535240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.535240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.535240 (E_RNA) where: Base-Base interactions energy: -240.113 where: short stacking energy: -113.419 Base-Backbone interact. energy: -0.022 local terms energy: -117.399499 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -32.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -360.746669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.746669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.746669 (E_RNA) where: Base-Base interactions energy: -239.699 where: short stacking energy: -108.949 Base-Backbone interact. energy: -1.001 local terms energy: -120.046515 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -37.057 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: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -346.767017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.767017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.767017 (E_RNA) where: Base-Base interactions energy: -231.204 where: short stacking energy: -85.687 Base-Backbone interact. energy: -1.129 local terms energy: -114.433624 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -26.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -343.934572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.934572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.934572 (E_RNA) where: Base-Base interactions energy: -243.193 where: short stacking energy: -100.583 Base-Backbone interact. energy: -0.663 local terms energy: -100.078969 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -26.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -288.206959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.206959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.206959 (E_RNA) where: Base-Base interactions energy: -183.909 where: short stacking energy: -79.045 Base-Backbone interact. energy: -0.187 local terms energy: -104.111017 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -270.320275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.320275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.320275 (E_RNA) where: Base-Base interactions energy: -173.178 where: short stacking energy: -79.946 Base-Backbone interact. energy: -0.467 local terms energy: -96.675014 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -21.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -259.556899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.556899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.556899 (E_RNA) where: Base-Base interactions energy: -167.655 where: short stacking energy: -76.060 Base-Backbone interact. energy: -0.121 local terms energy: -91.781055 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -14.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -111.253338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.253338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.253338 (E_RNA) where: Base-Base interactions energy: -48.004 where: short stacking energy: -38.572 Base-Backbone interact. energy: 0.866 local terms energy: -64.114532 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -10.597 flat angles P-C4'-P energy: -6.275 tors. eta vs tors. theta energy: -1.405 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: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -380.776909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.776909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.776909 (E_RNA) where: Base-Base interactions energy: -267.929 where: short stacking energy: -103.718 Base-Backbone interact. energy: 0.370 local terms energy: -113.217986 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -20.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -366.059110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.059110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.059110 (E_RNA) where: Base-Base interactions energy: -242.944 where: short stacking energy: -118.920 Base-Backbone interact. energy: -0.670 local terms energy: -122.444536 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -380.264746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.264746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.264746 (E_RNA) where: Base-Base interactions energy: -265.794 where: short stacking energy: -111.489 Base-Backbone interact. energy: -0.024 local terms energy: -114.446803 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -31.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -341.134032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.134032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.134032 (E_RNA) where: Base-Base interactions energy: -232.986 where: short stacking energy: -101.196 Base-Backbone interact. energy: -0.905 local terms energy: -107.242776 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -21.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -357.583146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.583146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.583146 (E_RNA) where: Base-Base interactions energy: -240.331 where: short stacking energy: -112.442 Base-Backbone interact. energy: -0.695 local terms energy: -116.556554 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -32.684 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: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -332.828117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.828117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.828117 (E_RNA) where: Base-Base interactions energy: -230.737 where: short stacking energy: -88.786 Base-Backbone interact. energy: -0.126 local terms energy: -101.964673 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -15.227 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: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -295.368479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.368479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.368479 (E_RNA) where: Base-Base interactions energy: -198.477 where: short stacking energy: -85.206 Base-Backbone interact. energy: -0.236 local terms energy: -96.655256 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -20.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -280.955776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.955776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.955776 (E_RNA) where: Base-Base interactions energy: -196.003 where: short stacking energy: -88.219 Base-Backbone interact. energy: -0.787 local terms energy: -84.165778 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -7.575 tors. eta vs tors. theta energy: -19.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -241.042402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.042402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.042402 (E_RNA) where: Base-Base interactions energy: -146.765 where: short stacking energy: -66.699 Base-Backbone interact. energy: -0.407 local terms energy: -93.870474 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -12.381 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: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -115.879501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.879501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.879501 (E_RNA) where: Base-Base interactions energy: -49.607 where: short stacking energy: -41.870 Base-Backbone interact. energy: -0.226 local terms energy: -66.046589 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -7.154 tors. eta vs tors. theta energy: -4.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -392.801922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.801922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.801922 (E_RNA) where: Base-Base interactions energy: -281.788 where: short stacking energy: -117.188 Base-Backbone interact. energy: -0.072 local terms energy: -110.941685 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -25.672 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: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -367.508766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.508766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.508766 (E_RNA) where: Base-Base interactions energy: -253.041 where: short stacking energy: -117.968 Base-Backbone interact. energy: -0.025 local terms energy: -114.442893 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -354.752267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.752267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.752267 (E_RNA) where: Base-Base interactions energy: -239.439 where: short stacking energy: -102.913 Base-Backbone interact. energy: -0.989 local terms energy: -114.323464 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -25.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -352.253890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.253890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.253890 (E_RNA) where: Base-Base interactions energy: -250.195 where: short stacking energy: -96.751 Base-Backbone interact. energy: -0.685 local terms energy: -101.373439 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -25.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -344.515435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.515435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.515435 (E_RNA) where: Base-Base interactions energy: -235.654 where: short stacking energy: -91.748 Base-Backbone interact. energy: -0.188 local terms energy: -108.673423 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -22.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -331.948866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.948866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.948866 (E_RNA) where: Base-Base interactions energy: -229.694 where: short stacking energy: -96.461 Base-Backbone interact. energy: -0.130 local terms energy: -102.125270 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -24.721 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: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -276.172597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.172597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.172597 (E_RNA) where: Base-Base interactions energy: -171.442 where: short stacking energy: -92.730 Base-Backbone interact. energy: -0.263 local terms energy: -104.468525 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -25.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -281.955538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.955538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.955538 (E_RNA) where: Base-Base interactions energy: -186.344 where: short stacking energy: -82.675 Base-Backbone interact. energy: -0.113 local terms energy: -95.498799 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -16.987 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: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -259.060422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.060422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.060422 (E_RNA) where: Base-Base interactions energy: -172.267 where: short stacking energy: -85.321 Base-Backbone interact. energy: -0.171 local terms energy: -86.622440 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -13.646 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -20.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -113.324154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.324154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.324154 (E_RNA) where: Base-Base interactions energy: -40.711 where: short stacking energy: -41.011 Base-Backbone interact. energy: -0.479 local terms energy: -72.134169 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -6.069 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: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -379.606337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.606337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.606337 (E_RNA) where: Base-Base interactions energy: -262.205 where: short stacking energy: -110.440 Base-Backbone interact. energy: 2.735 local terms energy: -120.136763 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -28.943 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: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -368.081682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.081682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.081682 (E_RNA) where: Base-Base interactions energy: -250.949 where: short stacking energy: -111.792 Base-Backbone interact. energy: -0.010 local terms energy: -117.122546 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -355.329083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.329083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.329083 (E_RNA) where: Base-Base interactions energy: -245.629 where: short stacking energy: -106.229 Base-Backbone interact. energy: -0.153 local terms energy: -109.546970 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -26.942 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: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -348.603898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.603898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.603898 (E_RNA) where: Base-Base interactions energy: -228.978 where: short stacking energy: -102.496 Base-Backbone interact. energy: 0.069 local terms energy: -119.695720 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -30.331 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: 181 Temperature: 1.100000 Total energy: -337.067676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.067676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.067676 (E_RNA) where: Base-Base interactions energy: -231.372 where: short stacking energy: -106.122 Base-Backbone interact. energy: 0.067 local terms energy: -105.763076 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -25.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -336.356956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.356956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.356956 (E_RNA) where: Base-Base interactions energy: -234.128 where: short stacking energy: -102.215 Base-Backbone interact. energy: -1.620 local terms energy: -100.608997 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -20.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -303.647865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.647865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.647865 (E_RNA) where: Base-Base interactions energy: -198.721 where: short stacking energy: -85.307 Base-Backbone interact. energy: 0.497 local terms energy: -105.423524 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -22.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -279.512404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.512404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.512404 (E_RNA) where: Base-Base interactions energy: -185.244 where: short stacking energy: -88.068 Base-Backbone interact. energy: -0.113 local terms energy: -94.155069 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -17.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -271.091977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.091977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.091977 (E_RNA) where: Base-Base interactions energy: -171.910 where: short stacking energy: -78.402 Base-Backbone interact. energy: 0.052 local terms energy: -99.234262 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -18.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -124.800493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.800493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.800493 (E_RNA) where: Base-Base interactions energy: -47.857 where: short stacking energy: -43.531 Base-Backbone interact. energy: -0.727 local terms energy: -76.216154 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -10.804 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: 182 Temperature: 0.900000 Total energy: -370.051830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.051830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.051830 (E_RNA) where: Base-Base interactions energy: -257.425 where: short stacking energy: -111.545 Base-Backbone interact. energy: -0.023 local terms energy: -112.602910 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -25.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -368.000300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.000300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.000300 (E_RNA) where: Base-Base interactions energy: -253.078 where: short stacking energy: -119.276 Base-Backbone interact. energy: -0.338 local terms energy: -114.584589 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -32.387 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: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -366.231567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.231567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.231567 (E_RNA) where: Base-Base interactions energy: -248.178 where: short stacking energy: -104.688 Base-Backbone interact. energy: -0.427 local terms energy: -117.626434 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -28.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -348.847438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.847438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.847438 (E_RNA) where: Base-Base interactions energy: -241.168 where: short stacking energy: -106.025 Base-Backbone interact. energy: -0.271 local terms energy: -107.408252 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -20.458 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: 182 Temperature: 1.100000 Total energy: -358.830597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.830597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.830597 (E_RNA) where: Base-Base interactions energy: -248.110 where: short stacking energy: -117.352 Base-Backbone interact. energy: -0.409 local terms energy: -110.312349 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -346.581853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.581853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.581853 (E_RNA) where: Base-Base interactions energy: -247.430 where: short stacking energy: -98.525 Base-Backbone interact. energy: -0.421 local terms energy: -98.730984 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -20.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -311.633360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.633360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.633360 (E_RNA) where: Base-Base interactions energy: -204.518 where: short stacking energy: -97.329 Base-Backbone interact. energy: -0.172 local terms energy: -106.943120 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -22.304 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: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -273.217984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.217984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.217984 (E_RNA) where: Base-Base interactions energy: -173.374 where: short stacking energy: -92.053 Base-Backbone interact. energy: -0.335 local terms energy: -99.509035 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -24.170 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: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -273.405602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.405602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.405602 (E_RNA) where: Base-Base interactions energy: -186.080 where: short stacking energy: -86.684 Base-Backbone interact. energy: -0.038 local terms energy: -87.286988 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -11.874 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: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -112.821531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.821531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.821531 (E_RNA) where: Base-Base interactions energy: -40.180 where: short stacking energy: -40.180 Base-Backbone interact. energy: -0.349 local terms energy: -72.292603 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -5.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -380.202119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.202119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.202119 (E_RNA) where: Base-Base interactions energy: -265.205 where: short stacking energy: -116.456 Base-Backbone interact. energy: -0.380 local terms energy: -114.616398 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -30.622 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: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -381.845428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.845428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.845428 (E_RNA) where: Base-Base interactions energy: -264.552 where: short stacking energy: -102.418 Base-Backbone interact. energy: -0.742 local terms energy: -116.551083 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -26.504 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: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -360.464125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.464125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.464125 (E_RNA) where: Base-Base interactions energy: -246.542 where: short stacking energy: -113.728 Base-Backbone interact. energy: -1.435 local terms energy: -112.486853 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -32.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -363.760409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.760409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.760409 (E_RNA) where: Base-Base interactions energy: -244.276 where: short stacking energy: -111.921 Base-Backbone interact. energy: -0.045 local terms energy: -119.439618 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -34.364 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: 183 Temperature: 1.100000 Total energy: -335.235711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.235711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.235711 (E_RNA) where: Base-Base interactions energy: -224.666 where: short stacking energy: -97.567 Base-Backbone interact. energy: -0.304 local terms energy: -110.265482 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -16.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -338.590994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.590994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.590994 (E_RNA) where: Base-Base interactions energy: -242.277 where: short stacking energy: -99.132 Base-Backbone interact. energy: 0.017 local terms energy: -96.331471 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -21.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -277.315485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.315485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.315485 (E_RNA) where: Base-Base interactions energy: -181.228 where: short stacking energy: -89.667 Base-Backbone interact. energy: -0.111 local terms energy: -95.976325 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -21.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -272.813890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.813890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.813890 (E_RNA) where: Base-Base interactions energy: -170.038 where: short stacking energy: -66.720 Base-Backbone interact. energy: -0.223 local terms energy: -102.553199 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -13.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -259.835417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.835417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.835417 (E_RNA) where: Base-Base interactions energy: -183.548 where: short stacking energy: -77.342 Base-Backbone interact. energy: -0.057 local terms energy: -76.229985 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -14.295 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: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -106.845487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.845487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.845487 (E_RNA) where: Base-Base interactions energy: -44.886 where: short stacking energy: -28.356 Base-Backbone interact. energy: -0.556 local terms energy: -61.403451 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -12.872 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: 5.943 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: 184 Temperature: 0.900000 Total energy: -403.697806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.697806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.697806 (E_RNA) where: Base-Base interactions energy: -274.953 where: short stacking energy: -123.126 Base-Backbone interact. energy: -0.503 local terms energy: -128.241833 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -36.819 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: 184 Temperature: 0.950000 Total energy: -376.009917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.009917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.009917 (E_RNA) where: Base-Base interactions energy: -249.080 where: short stacking energy: -116.263 Base-Backbone interact. energy: -0.026 local terms energy: -126.904313 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -31.902 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: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -380.270348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.270348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.270348 (E_RNA) where: Base-Base interactions energy: -251.343 where: short stacking energy: -126.987 Base-Backbone interact. energy: -0.268 local terms energy: -128.659117 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -34.887 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: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -373.844974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.844974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.844974 (E_RNA) where: Base-Base interactions energy: -242.803 where: short stacking energy: -118.168 Base-Backbone interact. energy: -0.007 local terms energy: -131.034996 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -353.113256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.113256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.113256 (E_RNA) where: Base-Base interactions energy: -255.848 where: short stacking energy: -106.044 Base-Backbone interact. energy: -1.681 local terms energy: -95.584981 where: bonds (distance) C4'-P energy: -12.992 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -22.982 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: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -344.122697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.122697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.122697 (E_RNA) where: Base-Base interactions energy: -242.593 where: short stacking energy: -99.970 Base-Backbone interact. energy: -0.395 local terms energy: -101.133839 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -20.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -281.237766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.237766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.237766 (E_RNA) where: Base-Base interactions energy: -180.427 where: short stacking energy: -85.783 Base-Backbone interact. energy: -0.648 local terms energy: -100.162447 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -21.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -269.501595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.501595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.501595 (E_RNA) where: Base-Base interactions energy: -173.249 where: short stacking energy: -78.497 Base-Backbone interact. energy: -0.162 local terms energy: -96.090666 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -18.250 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: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -271.460823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.460823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.460823 (E_RNA) where: Base-Base interactions energy: -180.626 where: short stacking energy: -70.038 Base-Backbone interact. energy: -0.470 local terms energy: -90.365271 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -18.681 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: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -117.966118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.966118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.966118 (E_RNA) where: Base-Base interactions energy: -47.140 where: short stacking energy: -27.625 Base-Backbone interact. energy: -0.684 local terms energy: -70.141993 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -2.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -398.365056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.365056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.365056 (E_RNA) where: Base-Base interactions energy: -265.281 where: short stacking energy: -116.306 Base-Backbone interact. energy: -0.691 local terms energy: -132.392789 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -35.495 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: 185 Temperature: 0.950000 Total energy: -380.772361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.772361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.772361 (E_RNA) where: Base-Base interactions energy: -251.798 where: short stacking energy: -114.212 Base-Backbone interact. energy: -0.311 local terms energy: -128.662842 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -33.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -353.939457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.939457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.939457 (E_RNA) where: Base-Base interactions energy: -234.171 where: short stacking energy: -115.083 Base-Backbone interact. energy: -0.317 local terms energy: -119.451926 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -30.333 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: 185 Temperature: 1.050000 Total energy: -361.694157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.694157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.694157 (E_RNA) where: Base-Base interactions energy: -242.683 where: short stacking energy: -105.562 Base-Backbone interact. energy: -0.342 local terms energy: -118.668663 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -23.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -340.697667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.697667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.697667 (E_RNA) where: Base-Base interactions energy: -223.363 where: short stacking energy: -111.231 Base-Backbone interact. energy: -0.460 local terms energy: -116.874790 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -28.109 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: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -327.947477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.947477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.947477 (E_RNA) where: Base-Base interactions energy: -224.945 where: short stacking energy: -90.011 Base-Backbone interact. energy: -0.248 local terms energy: -102.753534 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -24.825 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: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -288.920712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.920712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.920712 (E_RNA) where: Base-Base interactions energy: -177.945 where: short stacking energy: -86.117 Base-Backbone interact. energy: -0.837 local terms energy: -110.138786 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -21.398 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: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -274.660903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.660903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.660903 (E_RNA) where: Base-Base interactions energy: -180.576 where: short stacking energy: -79.015 Base-Backbone interact. energy: 0.034 local terms energy: -94.118122 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -19.514 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: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -287.302426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.302426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.302426 (E_RNA) where: Base-Base interactions energy: -193.380 where: short stacking energy: -87.301 Base-Backbone interact. energy: 1.599 local terms energy: -95.521216 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -20.347 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: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -117.446169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.446169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.446169 (E_RNA) where: Base-Base interactions energy: -52.915 where: short stacking energy: -45.338 Base-Backbone interact. energy: -0.187 local terms energy: -64.343848 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -2.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -400.888913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.888913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.888913 (E_RNA) where: Base-Base interactions energy: -274.438 where: short stacking energy: -112.920 Base-Backbone interact. energy: -0.065 local terms energy: -126.385891 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -32.454 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: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -370.291644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.291644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.291644 (E_RNA) where: Base-Base interactions energy: -253.493 where: short stacking energy: -113.074 Base-Backbone interact. energy: -0.216 local terms energy: -116.582551 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -26.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -357.112539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.112539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.112539 (E_RNA) where: Base-Base interactions energy: -246.572 where: short stacking energy: -111.364 Base-Backbone interact. energy: 4.218 local terms energy: -114.758364 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -30.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -354.486619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.486619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.486619 (E_RNA) where: Base-Base interactions energy: -239.909 where: short stacking energy: -103.919 Base-Backbone interact. energy: -0.187 local terms energy: -114.391027 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -26.672 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: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -341.503283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.503283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.503283 (E_RNA) where: Base-Base interactions energy: -241.118 where: short stacking energy: -93.388 Base-Backbone interact. energy: -0.435 local terms energy: -99.949692 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -22.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -332.332460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.332460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.332460 (E_RNA) where: Base-Base interactions energy: -232.952 where: short stacking energy: -109.147 Base-Backbone interact. energy: 1.497 local terms energy: -100.877809 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -31.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -291.507087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.507087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.507087 (E_RNA) where: Base-Base interactions energy: -194.604 where: short stacking energy: -87.000 Base-Backbone interact. energy: -0.324 local terms energy: -96.579240 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -19.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -280.023507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.023507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.023507 (E_RNA) where: Base-Base interactions energy: -187.123 where: short stacking energy: -98.731 Base-Backbone interact. energy: -0.399 local terms energy: -92.502034 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -24.112 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: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -275.995983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.995983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.995983 (E_RNA) where: Base-Base interactions energy: -185.498 where: short stacking energy: -81.081 Base-Backbone interact. energy: -0.091 local terms energy: -90.406530 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -17.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -114.871911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.871911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.871911 (E_RNA) where: Base-Base interactions energy: -44.430 where: short stacking energy: -44.572 Base-Backbone interact. energy: -0.515 local terms energy: -69.926758 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -0.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -393.734076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.734076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.734076 (E_RNA) where: Base-Base interactions energy: -272.186 where: short stacking energy: -114.338 Base-Backbone interact. energy: -0.365 local terms energy: -121.183464 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -33.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -373.665024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.665024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.665024 (E_RNA) where: Base-Base interactions energy: -256.936 where: short stacking energy: -113.888 Base-Backbone interact. energy: -0.081 local terms energy: -116.648854 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -30.538 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: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -371.136868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.136868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.136868 (E_RNA) where: Base-Base interactions energy: -251.642 where: short stacking energy: -120.554 Base-Backbone interact. energy: -0.382 local terms energy: -119.113341 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -33.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -366.420190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.420190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.420190 (E_RNA) where: Base-Base interactions energy: -250.256 where: short stacking energy: -95.897 Base-Backbone interact. energy: -0.544 local terms energy: -115.620099 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -22.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -346.975528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.975528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.975528 (E_RNA) where: Base-Base interactions energy: -238.248 where: short stacking energy: -104.408 Base-Backbone interact. energy: -0.752 local terms energy: -107.975978 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -24.912 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: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -308.327877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.327877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.327877 (E_RNA) where: Base-Base interactions energy: -205.466 where: short stacking energy: -95.189 Base-Backbone interact. energy: 0.022 local terms energy: -102.883720 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -26.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -313.728284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.728284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.728284 (E_RNA) where: Base-Base interactions energy: -213.508 where: short stacking energy: -94.042 Base-Backbone interact. energy: -0.434 local terms energy: -99.786731 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -24.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -293.993563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.993563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.993563 (E_RNA) where: Base-Base interactions energy: -201.861 where: short stacking energy: -80.674 Base-Backbone interact. energy: -0.349 local terms energy: -91.783828 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -18.601 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: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -281.726556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.726556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.726556 (E_RNA) where: Base-Base interactions energy: -183.791 where: short stacking energy: -75.495 Base-Backbone interact. energy: 0.490 local terms energy: -98.425845 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -24.065 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: 187 Temperature: 1.350000 Total energy: -116.460309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.460309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.460309 (E_RNA) where: Base-Base interactions energy: -39.652 where: short stacking energy: -39.652 Base-Backbone interact. energy: -0.159 local terms energy: -76.649901 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -13.887 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: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -376.368744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.368744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.368744 (E_RNA) where: Base-Base interactions energy: -264.736 where: short stacking energy: -120.324 Base-Backbone interact. energy: 0.575 local terms energy: -112.208033 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -31.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -395.428717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.428717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.428717 (E_RNA) where: Base-Base interactions energy: -274.189 where: short stacking energy: -108.873 Base-Backbone interact. energy: -1.125 local terms energy: -120.114940 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -33.430 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: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -363.561356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.561356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.561356 (E_RNA) where: Base-Base interactions energy: -254.232 where: short stacking energy: -103.075 Base-Backbone interact. energy: -0.302 local terms energy: -109.027489 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -25.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -350.969987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.969987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.969987 (E_RNA) where: Base-Base interactions energy: -235.187 where: short stacking energy: -107.661 Base-Backbone interact. energy: -1.017 local terms energy: -114.766058 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -29.499 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: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -347.134273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.134273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.134273 (E_RNA) where: Base-Base interactions energy: -245.998 where: short stacking energy: -112.357 Base-Backbone interact. energy: -0.367 local terms energy: -100.769476 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -26.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -305.980393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.980393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.980393 (E_RNA) where: Base-Base interactions energy: -203.081 where: short stacking energy: -84.048 Base-Backbone interact. energy: 0.011 local terms energy: -102.911200 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -23.163 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: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -282.262537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.262537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.262537 (E_RNA) where: Base-Base interactions energy: -190.747 where: short stacking energy: -93.899 Base-Backbone interact. energy: -0.218 local terms energy: -91.297135 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -21.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -269.125658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.125658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.125658 (E_RNA) where: Base-Base interactions energy: -181.355 where: short stacking energy: -88.657 Base-Backbone interact. energy: -0.604 local terms energy: -87.166584 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -14.092 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: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -282.464345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.464345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.464345 (E_RNA) where: Base-Base interactions energy: -189.185 where: short stacking energy: -84.120 Base-Backbone interact. energy: -1.672 local terms energy: -91.607957 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -23.362 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: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -113.289801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.289801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.289801 (E_RNA) where: Base-Base interactions energy: -49.949 where: short stacking energy: -43.575 Base-Backbone interact. energy: -0.791 local terms energy: -62.550277 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -5.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -379.654759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.654759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.654759 (E_RNA) where: Base-Base interactions energy: -256.423 where: short stacking energy: -113.763 Base-Backbone interact. energy: -0.338 local terms energy: -122.894136 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -29.676 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: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -387.134639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.134639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.134639 (E_RNA) where: Base-Base interactions energy: -270.258 where: short stacking energy: -104.636 Base-Backbone interact. energy: -1.004 local terms energy: -115.872400 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -33.189 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: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -355.880766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.880766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.880766 (E_RNA) where: Base-Base interactions energy: -243.454 where: short stacking energy: -99.476 Base-Backbone interact. energy: -0.293 local terms energy: -112.133608 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -23.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -344.367505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.367505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.367505 (E_RNA) where: Base-Base interactions energy: -235.667 where: short stacking energy: -95.080 Base-Backbone interact. energy: -0.400 local terms energy: -108.300947 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -23.983 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: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -348.846956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.846956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.846956 (E_RNA) where: Base-Base interactions energy: -240.993 where: short stacking energy: -114.939 Base-Backbone interact. energy: -0.547 local terms energy: -107.306724 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -25.909 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: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -317.723064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.723064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.723064 (E_RNA) where: Base-Base interactions energy: -223.712 where: short stacking energy: -93.749 Base-Backbone interact. energy: -0.117 local terms energy: -93.893842 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -22.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -287.678940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.678940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.678940 (E_RNA) where: Base-Base interactions energy: -184.120 where: short stacking energy: -96.912 Base-Backbone interact. energy: -0.110 local terms energy: -103.448674 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -27.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -262.677347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.677347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.677347 (E_RNA) where: Base-Base interactions energy: -171.749 where: short stacking energy: -75.953 Base-Backbone interact. energy: -0.029 local terms energy: -90.899360 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -12.795 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: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -277.692668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.692668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.692668 (E_RNA) where: Base-Base interactions energy: -191.024 where: short stacking energy: -77.667 Base-Backbone interact. energy: -0.162 local terms energy: -86.507054 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -14.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -122.783495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.783495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.783495 (E_RNA) where: Base-Base interactions energy: -56.053 where: short stacking energy: -29.427 Base-Backbone interact. energy: 0.950 local terms energy: -67.680423 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -3.504 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: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -391.538149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.538149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.538149 (E_RNA) where: Base-Base interactions energy: -276.713 where: short stacking energy: -115.928 Base-Backbone interact. energy: -0.388 local terms energy: -114.436649 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -380.843643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.843643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.843643 (E_RNA) where: Base-Base interactions energy: -266.812 where: short stacking energy: -112.382 Base-Backbone interact. energy: -0.486 local terms energy: -113.545462 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -27.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -355.811124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.811124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.811124 (E_RNA) where: Base-Base interactions energy: -253.568 where: short stacking energy: -95.647 Base-Backbone interact. energy: 0.798 local terms energy: -103.041289 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -19.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -340.838296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.838296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.838296 (E_RNA) where: Base-Base interactions energy: -231.011 where: short stacking energy: -98.207 Base-Backbone interact. energy: 0.454 local terms energy: -110.281308 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -25.069 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: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -356.793420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.793420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.793420 (E_RNA) where: Base-Base interactions energy: -237.595 where: short stacking energy: -111.105 Base-Backbone interact. energy: -0.270 local terms energy: -118.928276 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -26.510 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: 190 Temperature: 1.150000 Total energy: -320.162855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.162855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.162855 (E_RNA) where: Base-Base interactions energy: -219.828 where: short stacking energy: -98.435 Base-Backbone interact. energy: -0.377 local terms energy: -99.958340 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -21.233 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: 190 Temperature: 1.200000 Total energy: -289.003580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.003580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.003580 (E_RNA) where: Base-Base interactions energy: -185.348 where: short stacking energy: -96.132 Base-Backbone interact. energy: -0.016 local terms energy: -103.639902 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -24.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -283.236033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.236033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.236033 (E_RNA) where: Base-Base interactions energy: -178.521 where: short stacking energy: -78.320 Base-Backbone interact. energy: -0.425 local terms energy: -104.290162 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -19.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -271.193390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.193390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.193390 (E_RNA) where: Base-Base interactions energy: -187.540 where: short stacking energy: -78.351 Base-Backbone interact. energy: -0.165 local terms energy: -83.488609 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -14.640 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: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -114.207209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.207209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.207209 (E_RNA) where: Base-Base interactions energy: -40.469 where: short stacking energy: -29.713 Base-Backbone interact. energy: -0.458 local terms energy: -73.279490 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -1.039 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: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -392.617668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.617668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.617668 (E_RNA) where: Base-Base interactions energy: -273.442 where: short stacking energy: -111.347 Base-Backbone interact. energy: 0.104 local terms energy: -119.279678 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -29.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -359.087449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.087449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.087449 (E_RNA) where: Base-Base interactions energy: -243.289 where: short stacking energy: -108.163 Base-Backbone interact. energy: -0.535 local terms energy: -115.263271 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -28.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -365.084494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.084494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.084494 (E_RNA) where: Base-Base interactions energy: -261.459 where: short stacking energy: -113.162 Base-Backbone interact. energy: -1.706 local terms energy: -101.920219 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -27.502 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: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -342.427195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.427195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.427195 (E_RNA) where: Base-Base interactions energy: -232.334 where: short stacking energy: -94.207 Base-Backbone interact. energy: -0.667 local terms energy: -109.426353 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -26.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -329.671526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.671526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.671526 (E_RNA) where: Base-Base interactions energy: -219.153 where: short stacking energy: -90.418 Base-Backbone interact. energy: -0.143 local terms energy: -110.375674 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -20.603 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: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -326.898367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.898367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.898367 (E_RNA) where: Base-Base interactions energy: -230.479 where: short stacking energy: -97.934 Base-Backbone interact. energy: -0.018 local terms energy: -96.401455 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -27.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -284.069963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.069963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.069963 (E_RNA) where: Base-Base interactions energy: -181.823 where: short stacking energy: -84.729 Base-Backbone interact. energy: 0.052 local terms energy: -102.298555 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -23.216 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: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -281.304857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.304857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.304857 (E_RNA) where: Base-Base interactions energy: -193.834 where: short stacking energy: -91.898 Base-Backbone interact. energy: -0.591 local terms energy: -86.879231 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -16.473 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: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -269.152229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.152229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.152229 (E_RNA) where: Base-Base interactions energy: -172.451 where: short stacking energy: -85.083 Base-Backbone interact. energy: -0.072 local terms energy: -96.629300 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -19.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -111.806519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.806519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.806519 (E_RNA) where: Base-Base interactions energy: -36.518 where: short stacking energy: -36.144 Base-Backbone interact. energy: -0.614 local terms energy: -74.673962 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -2.762 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: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -378.078369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.078369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.078369 (E_RNA) where: Base-Base interactions energy: -263.350 where: short stacking energy: -101.260 Base-Backbone interact. energy: -1.092 local terms energy: -113.636082 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -28.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -374.753885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.753885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.753885 (E_RNA) where: Base-Base interactions energy: -265.067 where: short stacking energy: -105.148 Base-Backbone interact. energy: -0.006 local terms energy: -109.680406 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -25.317 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: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -368.783135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.783135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.783135 (E_RNA) where: Base-Base interactions energy: -253.447 where: short stacking energy: -105.662 Base-Backbone interact. energy: -0.109 local terms energy: -115.226561 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -29.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -349.824913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.824913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.824913 (E_RNA) where: Base-Base interactions energy: -237.018 where: short stacking energy: -102.511 Base-Backbone interact. energy: -0.419 local terms energy: -112.387718 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -25.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -341.982320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.982320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.982320 (E_RNA) where: Base-Base interactions energy: -236.802 where: short stacking energy: -91.414 Base-Backbone interact. energy: 2.572 local terms energy: -107.751942 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -22.492 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: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -332.070227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.070227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.070227 (E_RNA) where: Base-Base interactions energy: -224.926 where: short stacking energy: -103.559 Base-Backbone interact. energy: 0.044 local terms energy: -107.188348 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -24.518 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: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -283.485400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.485400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.485400 (E_RNA) where: Base-Base interactions energy: -189.524 where: short stacking energy: -86.690 Base-Backbone interact. energy: -0.796 local terms energy: -93.165479 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -22.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -278.558632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.558632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.558632 (E_RNA) where: Base-Base interactions energy: -176.330 where: short stacking energy: -80.395 Base-Backbone interact. energy: -0.430 local terms energy: -101.798352 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -18.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -282.343303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.343303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.343303 (E_RNA) where: Base-Base interactions energy: -177.303 where: short stacking energy: -84.060 Base-Backbone interact. energy: 0.184 local terms energy: -105.224242 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -27.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -109.795592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.795592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.795592 (E_RNA) where: Base-Base interactions energy: -40.535 where: short stacking energy: -39.406 Base-Backbone interact. energy: -0.620 local terms energy: -68.640625 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: 2.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -398.707687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.707687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.707687 (E_RNA) where: Base-Base interactions energy: -276.054 where: short stacking energy: -117.285 Base-Backbone interact. energy: -0.801 local terms energy: -121.852440 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -33.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -383.002000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.002000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.002000 (E_RNA) where: Base-Base interactions energy: -254.773 where: short stacking energy: -118.942 Base-Backbone interact. energy: -0.461 local terms energy: -127.768067 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -32.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -349.701374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.701374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.701374 (E_RNA) where: Base-Base interactions energy: -233.202 where: short stacking energy: -101.975 Base-Backbone interact. energy: -2.299 local terms energy: -114.200387 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -24.890 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: 193 Temperature: 1.050000 Total energy: -357.278609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.278609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.278609 (E_RNA) where: Base-Base interactions energy: -244.968 where: short stacking energy: -108.936 Base-Backbone interact. energy: -0.220 local terms energy: -112.091110 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -24.251 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: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -347.156611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.156611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.156611 (E_RNA) where: Base-Base interactions energy: -243.907 where: short stacking energy: -109.045 Base-Backbone interact. energy: -0.242 local terms energy: -103.008185 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -7.221 tors. eta vs tors. theta energy: -25.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -353.173959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.173959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.173959 (E_RNA) where: Base-Base interactions energy: -242.797 where: short stacking energy: -118.713 Base-Backbone interact. energy: -0.329 local terms energy: -110.047821 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -286.236769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.236769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.236769 (E_RNA) where: Base-Base interactions energy: -190.305 where: short stacking energy: -84.288 Base-Backbone interact. energy: -0.499 local terms energy: -95.432522 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -21.569 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: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -288.395137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.395137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.395137 (E_RNA) where: Base-Base interactions energy: -180.550 where: short stacking energy: -80.417 Base-Backbone interact. energy: -0.648 local terms energy: -107.196417 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -19.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -279.137923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.137923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.137923 (E_RNA) where: Base-Base interactions energy: -186.756 where: short stacking energy: -78.652 Base-Backbone interact. energy: -1.142 local terms energy: -91.239994 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -23.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -130.276524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.276524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.276524 (E_RNA) where: Base-Base interactions energy: -50.692 where: short stacking energy: -41.390 Base-Backbone interact. energy: 0.624 local terms energy: -80.207897 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -6.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -387.284734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.284734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.284734 (E_RNA) where: Base-Base interactions energy: -259.960 where: short stacking energy: -123.241 Base-Backbone interact. energy: -0.008 local terms energy: -127.316820 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -35.342 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: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -389.484671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.484671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.484671 (E_RNA) where: Base-Base interactions energy: -269.354 where: short stacking energy: -112.192 Base-Backbone interact. energy: -0.524 local terms energy: -119.606217 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -367.624688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.624688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.624688 (E_RNA) where: Base-Base interactions energy: -261.506 where: short stacking energy: -110.197 Base-Backbone interact. energy: -1.180 local terms energy: -104.939128 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -12.597 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -27.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -344.309940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.309940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.309940 (E_RNA) where: Base-Base interactions energy: -242.439 where: short stacking energy: -104.945 Base-Backbone interact. energy: 0.591 local terms energy: -102.462334 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -24.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -338.772020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.772020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.772020 (E_RNA) where: Base-Base interactions energy: -219.167 where: short stacking energy: -104.667 Base-Backbone interact. energy: -0.571 local terms energy: -119.034361 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -28.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -338.540646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.540646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.540646 (E_RNA) where: Base-Base interactions energy: -228.302 where: short stacking energy: -86.530 Base-Backbone interact. energy: -0.021 local terms energy: -110.217758 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -19.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -277.931458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.931458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.931458 (E_RNA) where: Base-Base interactions energy: -177.834 where: short stacking energy: -83.169 Base-Backbone interact. energy: -0.144 local terms energy: -99.953541 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -20.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -285.515032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.515032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.515032 (E_RNA) where: Base-Base interactions energy: -191.353 where: short stacking energy: -89.147 Base-Backbone interact. energy: -0.219 local terms energy: -93.942378 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -23.058 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: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -272.718411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.718411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.718411 (E_RNA) where: Base-Base interactions energy: -181.231 where: short stacking energy: -72.867 Base-Backbone interact. energy: -0.188 local terms energy: -91.299476 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -12.818 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: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -111.319772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.319772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.319772 (E_RNA) where: Base-Base interactions energy: -28.386 where: short stacking energy: -28.386 Base-Backbone interact. energy: -0.363 local terms energy: -82.571020 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -5.757 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: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -381.921458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.921458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.921458 (E_RNA) where: Base-Base interactions energy: -254.570 where: short stacking energy: -127.811 Base-Backbone interact. energy: -0.003 local terms energy: -127.348604 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -386.388039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.388039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.388039 (E_RNA) where: Base-Base interactions energy: -269.246 where: short stacking energy: -113.804 Base-Backbone interact. energy: 0.662 local terms energy: -117.803868 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -30.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -360.712155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.712155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.712155 (E_RNA) where: Base-Base interactions energy: -246.540 where: short stacking energy: -106.943 Base-Backbone interact. energy: 0.096 local terms energy: -114.267553 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -28.210 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: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -358.782476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.782476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.782476 (E_RNA) where: Base-Base interactions energy: -240.351 where: short stacking energy: -107.767 Base-Backbone interact. energy: 0.475 local terms energy: -118.906556 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -356.368199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.368199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.368199 (E_RNA) where: Base-Base interactions energy: -247.471 where: short stacking energy: -105.283 Base-Backbone interact. energy: 0.721 local terms energy: -109.618301 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -26.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -339.493408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.493408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.493408 (E_RNA) where: Base-Base interactions energy: -235.479 where: short stacking energy: -90.165 Base-Backbone interact. energy: -0.509 local terms energy: -103.505696 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -23.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -292.154826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.154826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.154826 (E_RNA) where: Base-Base interactions energy: -197.702 where: short stacking energy: -90.014 Base-Backbone interact. energy: -0.173 local terms energy: -94.279967 where: bonds (distance) C4'-P energy: -10.914 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -21.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -265.513912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.513912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.513912 (E_RNA) where: Base-Base interactions energy: -176.346 where: short stacking energy: -79.663 Base-Backbone interact. energy: -1.161 local terms energy: -88.007515 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -21.399 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: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -273.931142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.931142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.931142 (E_RNA) where: Base-Base interactions energy: -182.314 where: short stacking energy: -79.578 Base-Backbone interact. energy: -0.310 local terms energy: -91.306754 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -13.673 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: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -111.794248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.794248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.794248 (E_RNA) where: Base-Base interactions energy: -46.166 where: short stacking energy: -43.848 Base-Backbone interact. energy: 0.149 local terms energy: -65.776285 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -11.559 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -3.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -377.110507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.110507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.110507 (E_RNA) where: Base-Base interactions energy: -253.732 where: short stacking energy: -118.858 Base-Backbone interact. energy: -0.343 local terms energy: -123.035231 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -31.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -382.939204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.939204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.939204 (E_RNA) where: Base-Base interactions energy: -278.123 where: short stacking energy: -97.308 Base-Backbone interact. energy: -1.426 local terms energy: -103.389868 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -26.745 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: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -372.435963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.435963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.435963 (E_RNA) where: Base-Base interactions energy: -255.732 where: short stacking energy: -106.523 Base-Backbone interact. energy: -0.214 local terms energy: -116.490250 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -25.368 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: 196 Temperature: 1.050000 Total energy: -376.853234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.853234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.853234 (E_RNA) where: Base-Base interactions energy: -255.306 where: short stacking energy: -115.878 Base-Backbone interact. energy: -0.762 local terms energy: -120.785217 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -340.638377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.638377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.638377 (E_RNA) where: Base-Base interactions energy: -228.871 where: short stacking energy: -88.933 Base-Backbone interact. energy: -0.241 local terms energy: -111.526575 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -22.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -336.291564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.291564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.291564 (E_RNA) where: Base-Base interactions energy: -231.869 where: short stacking energy: -95.533 Base-Backbone interact. energy: -0.434 local terms energy: -103.988543 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -23.667 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: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -293.747575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.747575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.747575 (E_RNA) where: Base-Base interactions energy: -198.214 where: short stacking energy: -88.461 Base-Backbone interact. energy: -1.338 local terms energy: -94.195093 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -14.040 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: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -284.987748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.987748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.987748 (E_RNA) where: Base-Base interactions energy: -185.867 where: short stacking energy: -90.781 Base-Backbone interact. energy: 0.810 local terms energy: -99.930684 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -23.237 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: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -261.756617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.756617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.756617 (E_RNA) where: Base-Base interactions energy: -175.789 where: short stacking energy: -70.488 Base-Backbone interact. energy: -0.595 local terms energy: -85.372304 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -17.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -109.910905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.910905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.910905 (E_RNA) where: Base-Base interactions energy: -49.544 where: short stacking energy: -46.605 Base-Backbone interact. energy: 0.631 local terms energy: -60.998241 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -12.833 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -2.239 tors. eta vs tors. theta energy: -5.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -381.290377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.290377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.290377 (E_RNA) where: Base-Base interactions energy: -256.711 where: short stacking energy: -119.642 Base-Backbone interact. energy: -0.083 local terms energy: -124.496867 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -34.385 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: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -384.573186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.573186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.573186 (E_RNA) where: Base-Base interactions energy: -267.891 where: short stacking energy: -102.631 Base-Backbone interact. energy: 0.535 local terms energy: -117.217343 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -31.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -368.544757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.544757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.544757 (E_RNA) where: Base-Base interactions energy: -244.606 where: short stacking energy: -105.743 Base-Backbone interact. energy: -0.709 local terms energy: -123.230466 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -25.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -335.869929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.869929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.869929 (E_RNA) where: Base-Base interactions energy: -231.729 where: short stacking energy: -88.554 Base-Backbone interact. energy: -0.274 local terms energy: -103.866808 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -17.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -353.835856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.835856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.835856 (E_RNA) where: Base-Base interactions energy: -246.605 where: short stacking energy: -115.769 Base-Backbone interact. energy: -0.078 local terms energy: -107.153066 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -30.747 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: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -293.708647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.708647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.708647 (E_RNA) where: Base-Base interactions energy: -190.738 where: short stacking energy: -91.822 Base-Backbone interact. energy: -0.283 local terms energy: -102.688325 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -18.235 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: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -332.946955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.946955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.946955 (E_RNA) where: Base-Base interactions energy: -235.693 where: short stacking energy: -100.479 Base-Backbone interact. energy: -0.598 local terms energy: -96.655730 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -24.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -284.872658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.872658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.872658 (E_RNA) where: Base-Base interactions energy: -191.967 where: short stacking energy: -79.693 Base-Backbone interact. energy: -0.751 local terms energy: -92.154755 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -14.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -266.921535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.921535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.921535 (E_RNA) where: Base-Base interactions energy: -185.002 where: short stacking energy: -74.984 Base-Backbone interact. energy: 1.149 local terms energy: -83.068719 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -14.232 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: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -111.998660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.998660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.998660 (E_RNA) where: Base-Base interactions energy: -42.621 where: short stacking energy: -42.621 Base-Backbone interact. energy: -0.430 local terms energy: -68.947298 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: 0.425 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: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -388.115989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.115989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.115989 (E_RNA) where: Base-Base interactions energy: -261.934 where: short stacking energy: -99.757 Base-Backbone interact. energy: 0.704 local terms energy: -126.886267 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -31.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -380.779030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.779030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.779030 (E_RNA) where: Base-Base interactions energy: -255.110 where: short stacking energy: -128.565 Base-Backbone interact. energy: -0.014 local terms energy: -125.654945 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -346.153198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.153198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.153198 (E_RNA) where: Base-Base interactions energy: -239.985 where: short stacking energy: -81.745 Base-Backbone interact. energy: 0.227 local terms energy: -106.395277 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -19.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -337.204573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.204573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.204573 (E_RNA) where: Base-Base interactions energy: -229.782 where: short stacking energy: -84.726 Base-Backbone interact. energy: -0.412 local terms energy: -107.010678 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -23.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -363.027774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.027774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.027774 (E_RNA) where: Base-Base interactions energy: -240.529 where: short stacking energy: -118.956 Base-Backbone interact. energy: -0.030 local terms energy: -122.468487 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -31.902 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: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -292.322693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.322693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.322693 (E_RNA) where: Base-Base interactions energy: -190.405 where: short stacking energy: -86.803 Base-Backbone interact. energy: -0.145 local terms energy: -101.772346 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -19.918 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: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -330.402157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.402157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.402157 (E_RNA) where: Base-Base interactions energy: -236.278 where: short stacking energy: -99.747 Base-Backbone interact. energy: -1.659 local terms energy: -92.465226 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -24.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -304.144885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.144885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.144885 (E_RNA) where: Base-Base interactions energy: -208.104 where: short stacking energy: -82.112 Base-Backbone interact. energy: -1.668 local terms energy: -94.373566 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -20.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -264.790072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.790072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.790072 (E_RNA) where: Base-Base interactions energy: -165.623 where: short stacking energy: -71.733 Base-Backbone interact. energy: -0.449 local terms energy: -98.717885 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -16.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -108.290464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.290464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.290464 (E_RNA) where: Base-Base interactions energy: -34.091 where: short stacking energy: -34.091 Base-Backbone interact. energy: -0.140 local terms energy: -74.059349 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -0.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -381.023794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.023794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.023794 (E_RNA) where: Base-Base interactions energy: -256.252 where: short stacking energy: -106.338 Base-Backbone interact. energy: -0.256 local terms energy: -124.516618 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -31.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -372.945334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.945334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.945334 (E_RNA) where: Base-Base interactions energy: -262.332 where: short stacking energy: -107.211 Base-Backbone interact. energy: -2.946 local terms energy: -107.667398 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -27.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -365.690726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.690726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.690726 (E_RNA) where: Base-Base interactions energy: -240.355 where: short stacking energy: -113.267 Base-Backbone interact. energy: -0.006 local terms energy: -125.329211 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -32.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -353.327674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.327674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.327674 (E_RNA) where: Base-Base interactions energy: -253.117 where: short stacking energy: -108.553 Base-Backbone interact. energy: -0.058 local terms energy: -100.152381 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -26.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -353.831537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.831537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.831537 (E_RNA) where: Base-Base interactions energy: -235.747 where: short stacking energy: -108.801 Base-Backbone interact. energy: 1.164 local terms energy: -119.248596 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -31.562 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: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -337.608288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.608288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.608288 (E_RNA) where: Base-Base interactions energy: -235.299 where: short stacking energy: -98.899 Base-Backbone interact. energy: -0.371 local terms energy: -101.938597 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -23.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -279.699857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.699857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.699857 (E_RNA) where: Base-Base interactions energy: -178.306 where: short stacking energy: -80.145 Base-Backbone interact. energy: -0.046 local terms energy: -101.348227 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -16.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -303.017123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.017123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.017123 (E_RNA) where: Base-Base interactions energy: -202.121 where: short stacking energy: -95.233 Base-Backbone interact. energy: 0.180 local terms energy: -101.076842 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -27.857 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: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -239.976048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.976048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.976048 (E_RNA) where: Base-Base interactions energy: -157.940 where: short stacking energy: -59.530 Base-Backbone interact. energy: -0.078 local terms energy: -81.958429 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -13.495 flat angles P-C4'-P energy: -17.250 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: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -125.342313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.342313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.342313 (E_RNA) where: Base-Base interactions energy: -45.934 where: short stacking energy: -37.268 Base-Backbone interact. energy: -0.281 local terms energy: -79.127334 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -6.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -399.682618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.682618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.682618 (E_RNA) where: Base-Base interactions energy: -273.457 where: short stacking energy: -114.841 Base-Backbone interact. energy: -0.553 local terms energy: -125.672742 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -36.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -362.642832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.642832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.642832 (E_RNA) where: Base-Base interactions energy: -242.628 where: short stacking energy: -107.601 Base-Backbone interact. energy: 1.786 local terms energy: -121.800569 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -27.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -368.598137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.598137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.598137 (E_RNA) where: Base-Base interactions energy: -253.106 where: short stacking energy: -124.524 Base-Backbone interact. energy: -0.381 local terms energy: -115.111674 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -29.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -348.252585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.252585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.252585 (E_RNA) where: Base-Base interactions energy: -242.627 where: short stacking energy: -103.411 Base-Backbone interact. energy: 1.253 local terms energy: -106.878386 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -22.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -351.930197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.930197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.930197 (E_RNA) where: Base-Base interactions energy: -230.302 where: short stacking energy: -102.046 Base-Backbone interact. energy: -0.342 local terms energy: -121.285589 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -30.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -340.911917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.911917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.911917 (E_RNA) where: Base-Base interactions energy: -234.347 where: short stacking energy: -103.121 Base-Backbone interact. energy: -0.979 local terms energy: -105.586254 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -27.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -305.958858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.958858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.958858 (E_RNA) where: Base-Base interactions energy: -203.005 where: short stacking energy: -93.527 Base-Backbone interact. energy: -0.589 local terms energy: -102.364577 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -22.894 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: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -273.043373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.043373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.043373 (E_RNA) where: Base-Base interactions energy: -177.774 where: short stacking energy: -85.893 Base-Backbone interact. energy: -0.100 local terms energy: -95.169035 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -20.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -224.328143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.328143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.328143 (E_RNA) where: Base-Base interactions energy: -159.684 where: short stacking energy: -66.479 Base-Backbone interact. energy: 0.090 local terms energy: -64.733448 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -10.620 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -5.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -154.444759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.444759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.444759 (E_RNA) where: Base-Base interactions energy: -75.903 where: short stacking energy: -37.896 Base-Backbone interact. energy: -1.246 local terms energy: -77.296216 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: 0.474 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: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -399.202315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.202315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.202315 (E_RNA) where: Base-Base interactions energy: -274.896 where: short stacking energy: -124.145 Base-Backbone interact. energy: -0.252 local terms energy: -124.055073 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -376.204034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.204034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.204034 (E_RNA) where: Base-Base interactions energy: -254.832 where: short stacking energy: -108.333 Base-Backbone interact. energy: -0.430 local terms energy: -120.942046 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -30.532 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: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -369.727155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.727155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.727155 (E_RNA) where: Base-Base interactions energy: -242.749 where: short stacking energy: -111.811 Base-Backbone interact. energy: -0.291 local terms energy: -126.687400 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -31.004 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: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -354.389900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.389900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.389900 (E_RNA) where: Base-Base interactions energy: -232.195 where: short stacking energy: -106.470 Base-Backbone interact. energy: -0.682 local terms energy: -121.512534 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -33.383 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: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -340.270947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.270947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.270947 (E_RNA) where: Base-Base interactions energy: -229.628 where: short stacking energy: -92.988 Base-Backbone interact. energy: -0.229 local terms energy: -110.413211 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -24.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -348.265978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.265978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.265978 (E_RNA) where: Base-Base interactions energy: -243.611 where: short stacking energy: -106.920 Base-Backbone interact. energy: 1.481 local terms energy: -106.136185 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -30.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -323.339046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.339046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.339046 (E_RNA) where: Base-Base interactions energy: -209.883 where: short stacking energy: -98.315 Base-Backbone interact. energy: -0.263 local terms energy: -113.193671 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -30.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -276.002254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.002254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.002254 (E_RNA) where: Base-Base interactions energy: -182.958 where: short stacking energy: -88.818 Base-Backbone interact. energy: -1.007 local terms energy: -92.036605 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -21.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -241.712230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.712230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.712230 (E_RNA) where: Base-Base interactions energy: -154.550 where: short stacking energy: -80.499 Base-Backbone interact. energy: -0.267 local terms energy: -86.895552 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -12.715 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -18.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -109.534110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.534110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.534110 (E_RNA) where: Base-Base interactions energy: -44.938 where: short stacking energy: -34.370 Base-Backbone interact. energy: 0.626 local terms energy: -65.221425 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -1.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -400.076826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.076826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.076826 (E_RNA) where: Base-Base interactions energy: -277.344 where: short stacking energy: -120.386 Base-Backbone interact. energy: -0.470 local terms energy: -122.262998 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -371.175076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.175076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.175076 (E_RNA) where: Base-Base interactions energy: -251.061 where: short stacking energy: -114.550 Base-Backbone interact. energy: -0.338 local terms energy: -119.776207 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -34.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -372.128337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.128337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.128337 (E_RNA) where: Base-Base interactions energy: -248.725 where: short stacking energy: -118.591 Base-Backbone interact. energy: -0.173 local terms energy: -123.229896 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -32.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -353.286759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.286759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.286759 (E_RNA) where: Base-Base interactions energy: -244.439 where: short stacking energy: -106.646 Base-Backbone interact. energy: -0.485 local terms energy: -108.362791 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -28.248 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: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -333.202336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.202336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.202336 (E_RNA) where: Base-Base interactions energy: -230.890 where: short stacking energy: -99.836 Base-Backbone interact. energy: -0.269 local terms energy: -102.043581 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -23.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -354.446454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.446454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.446454 (E_RNA) where: Base-Base interactions energy: -247.955 where: short stacking energy: -107.889 Base-Backbone interact. energy: -0.328 local terms energy: -106.163729 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -25.574 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: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -315.613261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.613261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.613261 (E_RNA) where: Base-Base interactions energy: -204.701 where: short stacking energy: -91.611 Base-Backbone interact. energy: -0.116 local terms energy: -110.796683 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -31.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -309.563383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.563383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.563383 (E_RNA) where: Base-Base interactions energy: -207.433 where: short stacking energy: -97.151 Base-Backbone interact. energy: -0.296 local terms energy: -101.834837 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -28.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -250.100810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.100810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.100810 (E_RNA) where: Base-Base interactions energy: -162.195 where: short stacking energy: -67.567 Base-Backbone interact. energy: -0.282 local terms energy: -87.624164 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -10.587 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: 202 Temperature: 1.350000 Total energy: -118.078501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.078501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.078501 (E_RNA) where: Base-Base interactions energy: -58.574 where: short stacking energy: -58.574 Base-Backbone interact. energy: -0.420 local terms energy: -59.084703 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -0.220 tors. eta vs tors. theta energy: -6.529 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: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -395.550992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.550992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.550992 (E_RNA) where: Base-Base interactions energy: -268.874 where: short stacking energy: -112.589 Base-Backbone interact. energy: -0.443 local terms energy: -126.234067 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -33.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -377.302939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.302939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.302939 (E_RNA) where: Base-Base interactions energy: -248.888 where: short stacking energy: -117.940 Base-Backbone interact. energy: -0.024 local terms energy: -128.391054 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -33.230 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: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -358.554198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.554198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.554198 (E_RNA) where: Base-Base interactions energy: -249.065 where: short stacking energy: -96.780 Base-Backbone interact. energy: 0.173 local terms energy: -109.662257 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -28.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -357.613647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.613647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.613647 (E_RNA) where: Base-Base interactions energy: -251.371 where: short stacking energy: -101.625 Base-Backbone interact. energy: -0.663 local terms energy: -105.579837 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -24.307 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: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -353.252241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.252241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.252241 (E_RNA) where: Base-Base interactions energy: -252.475 where: short stacking energy: -109.484 Base-Backbone interact. energy: -0.057 local terms energy: -100.720360 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -22.925 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: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -310.081336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.081336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.081336 (E_RNA) where: Base-Base interactions energy: -199.484 where: short stacking energy: -90.388 Base-Backbone interact. energy: -0.281 local terms energy: -110.316076 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -26.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -322.627326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.627326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.627326 (E_RNA) where: Base-Base interactions energy: -224.389 where: short stacking energy: -82.915 Base-Backbone interact. energy: -0.624 local terms energy: -97.613609 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -17.186 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: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -315.996573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.996573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.996573 (E_RNA) where: Base-Base interactions energy: -230.218 where: short stacking energy: -102.304 Base-Backbone interact. energy: -0.783 local terms energy: -84.994774 where: bonds (distance) C4'-P energy: -8.795 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -21.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -244.472314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.472314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.472314 (E_RNA) where: Base-Base interactions energy: -161.630 where: short stacking energy: -62.343 Base-Backbone interact. energy: -0.380 local terms energy: -82.462787 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -9.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -119.380605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.380605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.380605 (E_RNA) where: Base-Base interactions energy: -54.007 where: short stacking energy: -47.114 Base-Backbone interact. energy: -0.554 local terms energy: -64.819448 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -2.606 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: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -379.147803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.147803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.147803 (E_RNA) where: Base-Base interactions energy: -268.099 where: short stacking energy: -104.543 Base-Backbone interact. energy: -0.622 local terms energy: -110.427009 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -29.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -379.346553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.346553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.346553 (E_RNA) where: Base-Base interactions energy: -253.866 where: short stacking energy: -125.468 Base-Backbone interact. energy: -0.113 local terms energy: -125.367332 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -369.680986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.680986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.680986 (E_RNA) where: Base-Base interactions energy: -255.637 where: short stacking energy: -110.513 Base-Backbone interact. energy: -0.184 local terms energy: -113.860642 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -27.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -358.063210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.063210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.063210 (E_RNA) where: Base-Base interactions energy: -249.278 where: short stacking energy: -97.852 Base-Backbone interact. energy: -0.661 local terms energy: -108.124073 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -25.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -341.266705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.266705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.266705 (E_RNA) where: Base-Base interactions energy: -222.030 where: short stacking energy: -113.393 Base-Backbone interact. energy: -0.002 local terms energy: -119.235144 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -32.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -327.698329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.698329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.698329 (E_RNA) where: Base-Base interactions energy: -229.753 where: short stacking energy: -74.678 Base-Backbone interact. energy: -0.720 local terms energy: -97.225430 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -13.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -319.258819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.258819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.258819 (E_RNA) where: Base-Base interactions energy: -222.570 where: short stacking energy: -101.677 Base-Backbone interact. energy: -0.214 local terms energy: -96.474527 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -25.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -308.389322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.389322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.389322 (E_RNA) where: Base-Base interactions energy: -217.188 where: short stacking energy: -81.968 Base-Backbone interact. energy: -0.405 local terms energy: -90.796434 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: -16.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -224.623348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.623348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.623348 (E_RNA) where: Base-Base interactions energy: -146.283 where: short stacking energy: -65.655 Base-Backbone interact. energy: -0.485 local terms energy: -77.855141 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -7.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -116.174062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.174062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.174062 (E_RNA) where: Base-Base interactions energy: -41.754 where: short stacking energy: -27.527 Base-Backbone interact. energy: -1.181 local terms energy: -73.238491 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -3.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -379.291787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.291787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.291787 (E_RNA) where: Base-Base interactions energy: -257.521 where: short stacking energy: -111.347 Base-Backbone interact. energy: 0.055 local terms energy: -121.825737 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -32.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -382.327631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.327631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.327631 (E_RNA) where: Base-Base interactions energy: -263.044 where: short stacking energy: -109.207 Base-Backbone interact. energy: -0.823 local terms energy: -118.460529 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -30.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -368.437995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.437995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.437995 (E_RNA) where: Base-Base interactions energy: -253.335 where: short stacking energy: -119.798 Base-Backbone interact. energy: -0.400 local terms energy: -114.702062 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -29.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -369.575475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.575475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.575475 (E_RNA) where: Base-Base interactions energy: -257.510 where: short stacking energy: -106.637 Base-Backbone interact. energy: -0.362 local terms energy: -111.704179 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -29.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -344.403607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.403607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.403607 (E_RNA) where: Base-Base interactions energy: -223.413 where: short stacking energy: -113.448 Base-Backbone interact. energy: -0.100 local terms energy: -120.890494 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -37.212 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: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -347.471315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.471315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.471315 (E_RNA) where: Base-Base interactions energy: -226.028 where: short stacking energy: -106.057 Base-Backbone interact. energy: 0.265 local terms energy: -121.707942 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -29.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -311.903738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.903738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.903738 (E_RNA) where: Base-Base interactions energy: -213.511 where: short stacking energy: -75.828 Base-Backbone interact. energy: 0.899 local terms energy: -99.291098 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -15.217 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: 205 Temperature: 1.250000 Total energy: -283.784608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.784608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.784608 (E_RNA) where: Base-Base interactions energy: -194.474 where: short stacking energy: -83.406 Base-Backbone interact. energy: -0.218 local terms energy: -89.092856 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -13.970 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -14.979 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: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -220.299137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.299137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.299137 (E_RNA) where: Base-Base interactions energy: -147.301 where: short stacking energy: -65.969 Base-Backbone interact. energy: -0.045 local terms energy: -72.953049 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -8.097 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: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -111.763249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.763249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.763249 (E_RNA) where: Base-Base interactions energy: -41.267 where: short stacking energy: -35.920 Base-Backbone interact. energy: -0.288 local terms energy: -70.208559 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -5.485 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -1.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -383.928767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.928767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.928767 (E_RNA) where: Base-Base interactions energy: -258.481 where: short stacking energy: -107.857 Base-Backbone interact. energy: 1.211 local terms energy: -126.659012 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -32.606 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: 206 Temperature: 0.950000 Total energy: -380.224249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.224249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.224249 (E_RNA) where: Base-Base interactions energy: -263.638 where: short stacking energy: -109.185 Base-Backbone interact. energy: -0.603 local terms energy: -115.982697 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -29.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -365.230612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.230612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.230612 (E_RNA) where: Base-Base interactions energy: -247.620 where: short stacking energy: -105.493 Base-Backbone interact. energy: -0.012 local terms energy: -117.598693 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -26.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -353.046576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.046576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.046576 (E_RNA) where: Base-Base interactions energy: -245.983 where: short stacking energy: -114.447 Base-Backbone interact. energy: -0.513 local terms energy: -106.550410 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -30.414 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: 206 Temperature: 1.100000 Total energy: -322.410370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.410370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.410370 (E_RNA) where: Base-Base interactions energy: -218.671 where: short stacking energy: -103.879 Base-Backbone interact. energy: -0.191 local terms energy: -103.548739 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -26.788 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: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -325.805961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.805961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.805961 (E_RNA) where: Base-Base interactions energy: -225.402 where: short stacking energy: -88.971 Base-Backbone interact. energy: -1.363 local terms energy: -99.041156 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -20.079 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: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -317.962911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.962911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.962911 (E_RNA) where: Base-Base interactions energy: -228.755 where: short stacking energy: -96.074 Base-Backbone interact. energy: -0.115 local terms energy: -89.092961 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -17.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -296.990031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.990031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.990031 (E_RNA) where: Base-Base interactions energy: -194.972 where: short stacking energy: -88.985 Base-Backbone interact. energy: 1.274 local terms energy: -103.291878 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -24.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -245.399616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.399616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.399616 (E_RNA) where: Base-Base interactions energy: -170.797 where: short stacking energy: -76.289 Base-Backbone interact. energy: -0.395 local terms energy: -74.207924 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -14.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -115.331581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.331581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.331581 (E_RNA) where: Base-Base interactions energy: -45.999 where: short stacking energy: -45.608 Base-Backbone interact. energy: -0.039 local terms energy: -69.293477 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: 2.945 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: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -387.925203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.925203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.925203 (E_RNA) where: Base-Base interactions energy: -274.239 where: short stacking energy: -110.090 Base-Backbone interact. energy: -0.360 local terms energy: -113.326549 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -33.090 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: 207 Temperature: 0.950000 Total energy: -376.476289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.476289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.476289 (E_RNA) where: Base-Base interactions energy: -258.044 where: short stacking energy: -114.811 Base-Backbone interact. energy: -0.272 local terms energy: -118.160880 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -28.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -367.508828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.508828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.508828 (E_RNA) where: Base-Base interactions energy: -239.909 where: short stacking energy: -109.766 Base-Backbone interact. energy: -0.669 local terms energy: -126.930849 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -34.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -362.621486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.621486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.621486 (E_RNA) where: Base-Base interactions energy: -238.238 where: short stacking energy: -109.091 Base-Backbone interact. energy: -0.937 local terms energy: -123.446318 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -324.234857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.234857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.234857 (E_RNA) where: Base-Base interactions energy: -216.420 where: short stacking energy: -106.073 Base-Backbone interact. energy: -0.167 local terms energy: -107.647459 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -28.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -313.299248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.299248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.299248 (E_RNA) where: Base-Base interactions energy: -229.107 where: short stacking energy: -96.625 Base-Backbone interact. energy: -0.065 local terms energy: -84.127219 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -18.797 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: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -316.206050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.206050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.206050 (E_RNA) where: Base-Base interactions energy: -207.996 where: short stacking energy: -98.624 Base-Backbone interact. energy: 0.094 local terms energy: -108.303810 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -25.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -267.538334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.538334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.538334 (E_RNA) where: Base-Base interactions energy: -183.357 where: short stacking energy: -74.248 Base-Backbone interact. energy: -0.489 local terms energy: -83.692211 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -14.496 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: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -258.687048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.687048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.687048 (E_RNA) where: Base-Base interactions energy: -174.459 where: short stacking energy: -77.992 Base-Backbone interact. energy: -0.038 local terms energy: -84.190425 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -15.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -115.233660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.233660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.233660 (E_RNA) where: Base-Base interactions energy: -40.730 where: short stacking energy: -40.730 Base-Backbone interact. energy: -0.119 local terms energy: -74.385209 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -9.819 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -10.748 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: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -384.686882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.686882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.686882 (E_RNA) where: Base-Base interactions energy: -263.666 where: short stacking energy: -95.770 Base-Backbone interact. energy: -0.529 local terms energy: -120.492041 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -30.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -383.926757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.926757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.926757 (E_RNA) where: Base-Base interactions energy: -261.034 where: short stacking energy: -115.395 Base-Backbone interact. energy: 0.007 local terms energy: -122.899605 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -29.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -366.778591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.778591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.778591 (E_RNA) where: Base-Base interactions energy: -249.904 where: short stacking energy: -106.233 Base-Backbone interact. energy: -1.180 local terms energy: -115.694341 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -30.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -348.176110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.176110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.176110 (E_RNA) where: Base-Base interactions energy: -239.481 where: short stacking energy: -107.216 Base-Backbone interact. energy: -0.847 local terms energy: -107.848473 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -333.352196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.352196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.352196 (E_RNA) where: Base-Base interactions energy: -227.672 where: short stacking energy: -96.766 Base-Backbone interact. energy: -0.252 local terms energy: -105.428411 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -13.939 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: 6, replica: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -317.632205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.632205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.632205 (E_RNA) where: Base-Base interactions energy: -212.459 where: short stacking energy: -101.998 Base-Backbone interact. energy: -0.106 local terms energy: -105.067183 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -26.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -286.038030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.038030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.038030 (E_RNA) where: Base-Base interactions energy: -186.201 where: short stacking energy: -77.928 Base-Backbone interact. energy: -0.347 local terms energy: -99.489455 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -17.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -296.638498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.638498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.638498 (E_RNA) where: Base-Base interactions energy: -202.856 where: short stacking energy: -86.033 Base-Backbone interact. energy: -0.152 local terms energy: -93.630685 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -23.793 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: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -293.237731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.237731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.237731 (E_RNA) where: Base-Base interactions energy: -202.356 where: short stacking energy: -94.527 Base-Backbone interact. energy: -0.278 local terms energy: -90.603737 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -17.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -132.070216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.070216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.070216 (E_RNA) where: Base-Base interactions energy: -63.863 where: short stacking energy: -34.240 Base-Backbone interact. energy: -1.195 local terms energy: -67.012390 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -16.557 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: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -385.758878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.758878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.758878 (E_RNA) where: Base-Base interactions energy: -264.595 where: short stacking energy: -117.850 Base-Backbone interact. energy: -0.471 local terms energy: -120.693286 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -29.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -375.482596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.482596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.482596 (E_RNA) where: Base-Base interactions energy: -252.061 where: short stacking energy: -114.778 Base-Backbone interact. energy: -0.138 local terms energy: -123.284394 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -28.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -372.943333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.943333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.943333 (E_RNA) where: Base-Base interactions energy: -250.680 where: short stacking energy: -118.089 Base-Backbone interact. energy: -0.006 local terms energy: -122.257276 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -33.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -362.599199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.599199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.599199 (E_RNA) where: Base-Base interactions energy: -242.096 where: short stacking energy: -106.482 Base-Backbone interact. energy: 1.796 local terms energy: -122.298866 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -31.525 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: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -332.474358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.474358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.474358 (E_RNA) where: Base-Base interactions energy: -228.451 where: short stacking energy: -95.195 Base-Backbone interact. energy: 0.214 local terms energy: -104.237092 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -17.875 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: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -317.376544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.376544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.376544 (E_RNA) where: Base-Base interactions energy: -212.616 where: short stacking energy: -91.640 Base-Backbone interact. energy: -0.225 local terms energy: -104.535554 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -23.614 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: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -289.764388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.764388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.764388 (E_RNA) where: Base-Base interactions energy: -200.939 where: short stacking energy: -94.251 Base-Backbone interact. energy: -0.074 local terms energy: -88.751471 where: bonds (distance) C4'-P energy: -8.991 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -23.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -284.721315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.721315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.721315 (E_RNA) where: Base-Base interactions energy: -192.174 where: short stacking energy: -88.487 Base-Backbone interact. energy: -0.107 local terms energy: -92.439858 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -18.021 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: 209 Temperature: 1.300000 Total energy: -291.291271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.291271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.291271 (E_RNA) where: Base-Base interactions energy: -188.696 where: short stacking energy: -91.670 Base-Backbone interact. energy: -1.701 local terms energy: -100.894198 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -21.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -112.839808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.839808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.839808 (E_RNA) where: Base-Base interactions energy: -44.866 where: short stacking energy: -43.995 Base-Backbone interact. energy: -0.653 local terms energy: -67.321280 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -4.487 tors. eta vs tors. theta energy: 2.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -366.914652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.914652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.914652 (E_RNA) where: Base-Base interactions energy: -241.218 where: short stacking energy: -103.025 Base-Backbone interact. energy: 0.144 local terms energy: -125.840553 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -26.291 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: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -382.325951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.325951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.325951 (E_RNA) where: Base-Base interactions energy: -267.967 where: short stacking energy: -109.322 Base-Backbone interact. energy: -0.451 local terms energy: -113.908250 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -30.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -357.641715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.641715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.641715 (E_RNA) where: Base-Base interactions energy: -242.697 where: short stacking energy: -110.177 Base-Backbone interact. energy: -0.138 local terms energy: -114.806921 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -356.117692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.117692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.117692 (E_RNA) where: Base-Base interactions energy: -241.629 where: short stacking energy: -114.317 Base-Backbone interact. energy: -0.086 local terms energy: -114.402862 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -27.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -335.217696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.217696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.217696 (E_RNA) where: Base-Base interactions energy: -233.222 where: short stacking energy: -104.026 Base-Backbone interact. energy: -0.197 local terms energy: -101.799351 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -21.058 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: 210 Temperature: 1.150000 Total energy: -314.746304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.746304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.746304 (E_RNA) where: Base-Base interactions energy: -207.853 where: short stacking energy: -99.421 Base-Backbone interact. energy: -0.050 local terms energy: -106.843850 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -28.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -263.538272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.538272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.538272 (E_RNA) where: Base-Base interactions energy: -170.516 where: short stacking energy: -80.184 Base-Backbone interact. energy: 0.175 local terms energy: -93.196784 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -13.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -266.813933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.813933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.813933 (E_RNA) where: Base-Base interactions energy: -175.060 where: short stacking energy: -81.659 Base-Backbone interact. energy: -0.408 local terms energy: -91.346126 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -11.298 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: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -275.905522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.905522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.905522 (E_RNA) where: Base-Base interactions energy: -186.110 where: short stacking energy: -84.975 Base-Backbone interact. energy: -0.016 local terms energy: -89.779746 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -20.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -123.812349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.812349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.812349 (E_RNA) where: Base-Base interactions energy: -59.654 where: short stacking energy: -44.239 Base-Backbone interact. energy: -0.199 local terms energy: -63.959629 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -3.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -374.444747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.444747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.444747 (E_RNA) where: Base-Base interactions energy: -254.218 where: short stacking energy: -98.178 Base-Backbone interact. energy: -0.314 local terms energy: -119.912654 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -26.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -386.140729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.140729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.140729 (E_RNA) where: Base-Base interactions energy: -268.043 where: short stacking energy: -112.541 Base-Backbone interact. energy: -0.547 local terms energy: -117.550337 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -28.667 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: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -370.237428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.237428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.237428 (E_RNA) where: Base-Base interactions energy: -251.621 where: short stacking energy: -126.996 Base-Backbone interact. energy: -0.095 local terms energy: -118.520734 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -350.095835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.095835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.095835 (E_RNA) where: Base-Base interactions energy: -250.563 where: short stacking energy: -104.317 Base-Backbone interact. energy: -0.666 local terms energy: -98.867361 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -21.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -356.727568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.727568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.727568 (E_RNA) where: Base-Base interactions energy: -243.443 where: short stacking energy: -114.536 Base-Backbone interact. energy: -0.106 local terms energy: -113.178677 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -30.980 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: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -315.329570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.329570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.329570 (E_RNA) where: Base-Base interactions energy: -208.462 where: short stacking energy: -97.168 Base-Backbone interact. energy: -0.026 local terms energy: -106.841678 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -28.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -284.086958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.086958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.086958 (E_RNA) where: Base-Base interactions energy: -184.798 where: short stacking energy: -79.006 Base-Backbone interact. energy: 0.238 local terms energy: -99.527416 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -18.331 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: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -273.261664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.261664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.261664 (E_RNA) where: Base-Base interactions energy: -182.092 where: short stacking energy: -84.874 Base-Backbone interact. energy: -0.088 local terms energy: -91.082153 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -18.003 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: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -237.999616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.999616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.999616 (E_RNA) where: Base-Base interactions energy: -155.679 where: short stacking energy: -70.273 Base-Backbone interact. energy: -0.271 local terms energy: -82.049040 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -18.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -129.701940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.701940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.701940 (E_RNA) where: Base-Base interactions energy: -38.959 where: short stacking energy: -38.959 Base-Backbone interact. energy: 0.279 local terms energy: -91.022003 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -11.169 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: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -387.411877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.411877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.411877 (E_RNA) where: Base-Base interactions energy: -268.484 where: short stacking energy: -118.033 Base-Backbone interact. energy: -0.863 local terms energy: -118.064854 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -34.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -383.809098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.809098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.809098 (E_RNA) where: Base-Base interactions energy: -265.190 where: short stacking energy: -115.421 Base-Backbone interact. energy: -0.770 local terms energy: -117.849793 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -369.252025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.252025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.252025 (E_RNA) where: Base-Base interactions energy: -246.963 where: short stacking energy: -125.052 Base-Backbone interact. energy: -0.251 local terms energy: -122.037137 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -35.421 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: 212 Temperature: 1.050000 Total energy: -354.006699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.006699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.006699 (E_RNA) where: Base-Base interactions energy: -240.230 where: short stacking energy: -104.262 Base-Backbone interact. energy: -0.134 local terms energy: -113.642830 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -26.881 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: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -353.002854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.002854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.002854 (E_RNA) where: Base-Base interactions energy: -233.496 where: short stacking energy: -112.129 Base-Backbone interact. energy: -0.030 local terms energy: -119.477340 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -32.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -289.863386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.863386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.863386 (E_RNA) where: Base-Base interactions energy: -193.766 where: short stacking energy: -84.533 Base-Backbone interact. energy: 1.016 local terms energy: -97.113389 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -23.047 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: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -278.299042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.299042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.299042 (E_RNA) where: Base-Base interactions energy: -187.153 where: short stacking energy: -85.886 Base-Backbone interact. energy: -0.262 local terms energy: -90.883659 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -16.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -290.067038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.067038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.067038 (E_RNA) where: Base-Base interactions energy: -208.995 where: short stacking energy: -87.920 Base-Backbone interact. energy: 5.246 local terms energy: -86.318143 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -20.818 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: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -268.661181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.661181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.661181 (E_RNA) where: Base-Base interactions energy: -176.178 where: short stacking energy: -68.219 Base-Backbone interact. energy: -0.251 local terms energy: -92.232153 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -18.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -109.940756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.940756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.940756 (E_RNA) where: Base-Base interactions energy: -25.268 where: short stacking energy: -23.040 Base-Backbone interact. energy: -0.434 local terms energy: -84.238522 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -2.700 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: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -395.483900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.483900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.483900 (E_RNA) where: Base-Base interactions energy: -273.388 where: short stacking energy: -100.345 Base-Backbone interact. energy: -0.919 local terms energy: -121.176881 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -31.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -373.292477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.292477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.292477 (E_RNA) where: Base-Base interactions energy: -255.700 where: short stacking energy: -109.469 Base-Backbone interact. energy: -1.101 local terms energy: -116.491996 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -31.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -362.111245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.111245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.111245 (E_RNA) where: Base-Base interactions energy: -251.285 where: short stacking energy: -102.531 Base-Backbone interact. energy: -1.209 local terms energy: -109.617520 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -29.531 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: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -349.678126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.678126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.678126 (E_RNA) where: Base-Base interactions energy: -234.054 where: short stacking energy: -111.215 Base-Backbone interact. energy: -0.058 local terms energy: -115.565850 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -338.382691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.382691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.382691 (E_RNA) where: Base-Base interactions energy: -229.674 where: short stacking energy: -101.578 Base-Backbone interact. energy: -0.052 local terms energy: -108.656227 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -26.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -308.616604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.616604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.616604 (E_RNA) where: Base-Base interactions energy: -200.095 where: short stacking energy: -92.277 Base-Backbone interact. energy: -0.031 local terms energy: -108.490660 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -26.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -296.100032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.100032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.100032 (E_RNA) where: Base-Base interactions energy: -198.924 where: short stacking energy: -84.830 Base-Backbone interact. energy: -0.153 local terms energy: -97.022689 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -6.921 tors. eta vs tors. theta energy: -25.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -290.220754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.220754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.220754 (E_RNA) where: Base-Base interactions energy: -195.083 where: short stacking energy: -83.141 Base-Backbone interact. energy: -0.508 local terms energy: -94.629946 where: bonds (distance) C4'-P energy: -12.639 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -20.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -266.954903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.954903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.954903 (E_RNA) where: Base-Base interactions energy: -173.622 where: short stacking energy: -79.081 Base-Backbone interact. energy: -0.305 local terms energy: -93.027839 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -13.566 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: 213 Temperature: 1.350000 Total energy: -108.861909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.861909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.861909 (E_RNA) where: Base-Base interactions energy: -43.797 where: short stacking energy: -41.479 Base-Backbone interact. energy: -0.584 local terms energy: -64.481048 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: 0.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -393.422715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.422715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.422715 (E_RNA) where: Base-Base interactions energy: -272.114 where: short stacking energy: -96.344 Base-Backbone interact. energy: -1.304 local terms energy: -120.004951 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -27.873 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: 214 Temperature: 0.950000 Total energy: -369.887947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.887947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.887947 (E_RNA) where: Base-Base interactions energy: -253.566 where: short stacking energy: -104.416 Base-Backbone interact. energy: -0.022 local terms energy: -116.298954 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -29.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -377.827284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.827284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.827284 (E_RNA) where: Base-Base interactions energy: -254.968 where: short stacking energy: -113.926 Base-Backbone interact. energy: -1.575 local terms energy: -121.284211 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -32.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -365.572885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.572885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.572885 (E_RNA) where: Base-Base interactions energy: -242.094 where: short stacking energy: -115.674 Base-Backbone interact. energy: -0.273 local terms energy: -123.206093 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -350.952584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.952584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.952584 (E_RNA) where: Base-Base interactions energy: -237.430 where: short stacking energy: -96.760 Base-Backbone interact. energy: -0.109 local terms energy: -113.413747 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -25.808 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: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -302.400111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.400111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.400111 (E_RNA) where: Base-Base interactions energy: -196.687 where: short stacking energy: -84.590 Base-Backbone interact. energy: -0.557 local terms energy: -105.156667 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -24.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -303.790959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.790959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.790959 (E_RNA) where: Base-Base interactions energy: -211.601 where: short stacking energy: -88.085 Base-Backbone interact. energy: -0.393 local terms energy: -91.797233 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -8.982 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -19.494 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: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -268.207616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.207616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.207616 (E_RNA) where: Base-Base interactions energy: -183.286 where: short stacking energy: -84.817 Base-Backbone interact. energy: -0.785 local terms energy: -84.136572 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -11.992 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -23.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -261.732261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.732261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.732261 (E_RNA) where: Base-Base interactions energy: -180.749 where: short stacking energy: -86.345 Base-Backbone interact. energy: -1.003 local terms energy: -79.979918 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -17.980 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: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -176.295329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.295329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.295329 (E_RNA) where: Base-Base interactions energy: -93.806 where: short stacking energy: -51.241 Base-Backbone interact. energy: 0.373 local terms energy: -82.862065 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -13.318 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: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -384.927222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.927222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.927222 (E_RNA) where: Base-Base interactions energy: -274.140 where: short stacking energy: -102.226 Base-Backbone interact. energy: -1.276 local terms energy: -109.510984 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -27.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -369.667588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.667588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.667588 (E_RNA) where: Base-Base interactions energy: -254.656 where: short stacking energy: -113.510 Base-Backbone interact. energy: -0.132 local terms energy: -114.880049 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -28.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -370.257451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.257451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.257451 (E_RNA) where: Base-Base interactions energy: -265.562 where: short stacking energy: -108.353 Base-Backbone interact. energy: -1.544 local terms energy: -103.150878 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -23.734 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: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -375.757225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.757225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.757225 (E_RNA) where: Base-Base interactions energy: -261.175 where: short stacking energy: -111.589 Base-Backbone interact. energy: -1.285 local terms energy: -113.297455 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -29.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -354.873797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.873797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.873797 (E_RNA) where: Base-Base interactions energy: -242.332 where: short stacking energy: -108.081 Base-Backbone interact. energy: -0.044 local terms energy: -112.497387 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -32.021 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: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -315.963405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.963405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.963405 (E_RNA) where: Base-Base interactions energy: -202.898 where: short stacking energy: -96.740 Base-Backbone interact. energy: -1.208 local terms energy: -111.857363 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -28.389 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: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -309.121361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.121361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.121361 (E_RNA) where: Base-Base interactions energy: -200.137 where: short stacking energy: -95.374 Base-Backbone interact. energy: -0.133 local terms energy: -108.851401 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -29.793 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: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -258.360178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.360178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.360178 (E_RNA) where: Base-Base interactions energy: -169.864 where: short stacking energy: -73.688 Base-Backbone interact. energy: -0.351 local terms energy: -88.144534 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -15.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -273.841752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.841752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.841752 (E_RNA) where: Base-Base interactions energy: -182.745 where: short stacking energy: -86.755 Base-Backbone interact. energy: 0.858 local terms energy: -91.955255 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -15.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -171.184562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.184562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.184562 (E_RNA) where: Base-Base interactions energy: -108.969 where: short stacking energy: -47.564 Base-Backbone interact. energy: -0.271 local terms energy: -61.944643 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -0.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -392.661518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.661518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.661518 (E_RNA) where: Base-Base interactions energy: -263.011 where: short stacking energy: -128.749 Base-Backbone interact. energy: -1.259 local terms energy: -128.390969 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -34.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -398.446181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.446181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.446181 (E_RNA) where: Base-Base interactions energy: -278.187 where: short stacking energy: -105.736 Base-Backbone interact. energy: -0.702 local terms energy: -119.557119 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -30.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -367.239976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.239976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.239976 (E_RNA) where: Base-Base interactions energy: -258.308 where: short stacking energy: -100.952 Base-Backbone interact. energy: -0.050 local terms energy: -108.882450 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -23.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -365.819187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.819187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.819187 (E_RNA) where: Base-Base interactions energy: -253.623 where: short stacking energy: -107.582 Base-Backbone interact. energy: 1.991 local terms energy: -114.187896 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -26.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -360.273125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.273125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.273125 (E_RNA) where: Base-Base interactions energy: -249.620 where: short stacking energy: -120.266 Base-Backbone interact. energy: -0.006 local terms energy: -110.647242 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -27.380 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: 6, replica: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -319.493532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.493532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.493532 (E_RNA) where: Base-Base interactions energy: -213.128 where: short stacking energy: -107.190 Base-Backbone interact. energy: -0.047 local terms energy: -106.318004 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -27.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -281.199821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.199821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.199821 (E_RNA) where: Base-Base interactions energy: -185.455 where: short stacking energy: -93.949 Base-Backbone interact. energy: -0.329 local terms energy: -95.416336 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -22.816 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: 216 Temperature: 1.250000 Total energy: -296.170966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.170966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.170966 (E_RNA) where: Base-Base interactions energy: -200.887 where: short stacking energy: -88.932 Base-Backbone interact. energy: -0.477 local terms energy: -94.807488 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -23.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -161.716402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.716402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.716402 (E_RNA) where: Base-Base interactions energy: -90.735 where: short stacking energy: -38.032 Base-Backbone interact. energy: -0.237 local terms energy: -70.744032 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -10.873 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: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -227.287901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.287901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.287901 (E_RNA) where: Base-Base interactions energy: -145.047 where: short stacking energy: -58.828 Base-Backbone interact. energy: -0.411 local terms energy: -81.829729 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -6.524 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: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -380.001486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.001486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.001486 (E_RNA) where: Base-Base interactions energy: -257.301 where: short stacking energy: -119.908 Base-Backbone interact. energy: -0.302 local terms energy: -122.398957 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -34.592 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: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -385.380318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.380318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.380318 (E_RNA) where: Base-Base interactions energy: -269.633 where: short stacking energy: -117.778 Base-Backbone interact. energy: 1.793 local terms energy: -117.540408 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -32.318 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: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -354.636169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.636169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.636169 (E_RNA) where: Base-Base interactions energy: -242.619 where: short stacking energy: -97.313 Base-Backbone interact. energy: 1.026 local terms energy: -113.042987 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -23.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -363.202321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.202321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.202321 (E_RNA) where: Base-Base interactions energy: -247.046 where: short stacking energy: -106.971 Base-Backbone interact. energy: 2.298 local terms energy: -118.454742 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -28.642 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: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -347.663713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.663713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.663713 (E_RNA) where: Base-Base interactions energy: -238.216 where: short stacking energy: -95.838 Base-Backbone interact. energy: -0.015 local terms energy: -109.433150 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -29.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -279.304813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.304813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.304813 (E_RNA) where: Base-Base interactions energy: -187.420 where: short stacking energy: -79.273 Base-Backbone interact. energy: -0.560 local terms energy: -91.324889 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -14.234 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: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -288.659439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.659439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.659439 (E_RNA) where: Base-Base interactions energy: -193.497 where: short stacking energy: -80.683 Base-Backbone interact. energy: -0.153 local terms energy: -95.009209 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -19.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -287.960358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.960358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.960358 (E_RNA) where: Base-Base interactions energy: -193.237 where: short stacking energy: -87.737 Base-Backbone interact. energy: 0.315 local terms energy: -95.038886 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -26.324 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: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -150.014210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.014210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.014210 (E_RNA) where: Base-Base interactions energy: -78.791 where: short stacking energy: -42.644 Base-Backbone interact. energy: 0.188 local terms energy: -71.410646 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -6.033 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: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -270.164628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.164628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.164628 (E_RNA) where: Base-Base interactions energy: -169.102 where: short stacking energy: -79.964 Base-Backbone interact. energy: 0.066 local terms energy: -101.128170 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -17.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -403.150758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.150758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.150758 (E_RNA) where: Base-Base interactions energy: -280.632 where: short stacking energy: -115.207 Base-Backbone interact. energy: -0.242 local terms energy: -122.276925 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -370.789562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.789562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.789562 (E_RNA) where: Base-Base interactions energy: -252.052 where: short stacking energy: -118.508 Base-Backbone interact. energy: -0.080 local terms energy: -118.657692 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -30.385 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: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -367.885412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.885412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.885412 (E_RNA) where: Base-Base interactions energy: -249.646 where: short stacking energy: -121.644 Base-Backbone interact. energy: 0.497 local terms energy: -118.736100 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -31.396 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: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -333.250747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.250747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.250747 (E_RNA) where: Base-Base interactions energy: -228.536 where: short stacking energy: -90.976 Base-Backbone interact. energy: -0.157 local terms energy: -104.557414 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -20.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -345.041812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.041812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.041812 (E_RNA) where: Base-Base interactions energy: -234.611 where: short stacking energy: -98.945 Base-Backbone interact. energy: -0.166 local terms energy: -110.265124 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -26.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -287.450123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.450123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.450123 (E_RNA) where: Base-Base interactions energy: -191.515 where: short stacking energy: -87.840 Base-Backbone interact. energy: -0.194 local terms energy: -95.741295 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -15.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -294.267923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.267923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.267923 (E_RNA) where: Base-Base interactions energy: -209.939 where: short stacking energy: -93.444 Base-Backbone interact. energy: 2.308 local terms energy: -86.637011 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -22.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -297.255257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.255257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.255257 (E_RNA) where: Base-Base interactions energy: -194.170 where: short stacking energy: -89.231 Base-Backbone interact. energy: -1.223 local terms energy: -101.862632 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -22.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -261.148608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.148608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.148608 (E_RNA) where: Base-Base interactions energy: -182.203 where: short stacking energy: -78.947 Base-Backbone interact. energy: -0.352 local terms energy: -78.593709 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -16.415 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: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -112.263184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.263184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.263184 (E_RNA) where: Base-Base interactions energy: -41.375 where: short stacking energy: -37.017 Base-Backbone interact. energy: -0.543 local terms energy: -70.345422 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: 0.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -387.427597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.427597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.427597 (E_RNA) where: Base-Base interactions energy: -266.248 where: short stacking energy: -96.409 Base-Backbone interact. energy: -0.564 local terms energy: -120.615063 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -27.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -374.081733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.081733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.081733 (E_RNA) where: Base-Base interactions energy: -251.634 where: short stacking energy: -120.640 Base-Backbone interact. energy: -0.110 local terms energy: -122.337590 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -32.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -366.832655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.832655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.832655 (E_RNA) where: Base-Base interactions energy: -241.705 where: short stacking energy: -117.364 Base-Backbone interact. energy: -0.547 local terms energy: -124.580841 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -352.575695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.575695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.575695 (E_RNA) where: Base-Base interactions energy: -251.309 where: short stacking energy: -110.119 Base-Backbone interact. energy: -0.018 local terms energy: -101.249005 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -25.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -338.909033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.909033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.909033 (E_RNA) where: Base-Base interactions energy: -233.144 where: short stacking energy: -96.501 Base-Backbone interact. energy: -0.528 local terms energy: -105.237511 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -25.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -344.285964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.285964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.285964 (E_RNA) where: Base-Base interactions energy: -218.424 where: short stacking energy: -109.495 Base-Backbone interact. energy: 0.968 local terms energy: -126.829255 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -33.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -315.447689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.447689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.447689 (E_RNA) where: Base-Base interactions energy: -208.701 where: short stacking energy: -90.247 Base-Backbone interact. energy: -0.049 local terms energy: -106.697693 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -23.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -296.909211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.909211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.909211 (E_RNA) where: Base-Base interactions energy: -188.985 where: short stacking energy: -78.890 Base-Backbone interact. energy: -0.422 local terms energy: -107.502553 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -21.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -264.981076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.981076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.981076 (E_RNA) where: Base-Base interactions energy: -184.354 where: short stacking energy: -82.879 Base-Backbone interact. energy: -0.627 local terms energy: -79.999378 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -12.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -111.760854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.760854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.760854 (E_RNA) where: Base-Base interactions energy: -45.260 where: short stacking energy: -43.535 Base-Backbone interact. energy: -0.083 local terms energy: -66.418618 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -1.746 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: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -401.354482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.354482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.354482 (E_RNA) where: Base-Base interactions energy: -274.991 where: short stacking energy: -119.116 Base-Backbone interact. energy: -0.748 local terms energy: -125.616150 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -32.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -355.069273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.069273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.069273 (E_RNA) where: Base-Base interactions energy: -239.817 where: short stacking energy: -111.760 Base-Backbone interact. energy: 0.124 local terms energy: -115.375793 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -28.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -366.370738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.370738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.370738 (E_RNA) where: Base-Base interactions energy: -257.802 where: short stacking energy: -120.975 Base-Backbone interact. energy: -0.022 local terms energy: -108.546032 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -29.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -368.770419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.770419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.770419 (E_RNA) where: Base-Base interactions energy: -246.368 where: short stacking energy: -102.940 Base-Backbone interact. energy: -0.159 local terms energy: -122.243776 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -25.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -346.484939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.484939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.484939 (E_RNA) where: Base-Base interactions energy: -231.878 where: short stacking energy: -103.003 Base-Backbone interact. energy: -0.751 local terms energy: -113.856105 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -24.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -298.126729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.126729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.126729 (E_RNA) where: Base-Base interactions energy: -200.721 where: short stacking energy: -88.127 Base-Backbone interact. energy: -0.480 local terms energy: -96.925998 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -20.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -296.972966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.972966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.972966 (E_RNA) where: Base-Base interactions energy: -201.773 where: short stacking energy: -92.726 Base-Backbone interact. energy: -0.987 local terms energy: -94.212651 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -25.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -284.065566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.065566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.065566 (E_RNA) where: Base-Base interactions energy: -193.973 where: short stacking energy: -88.054 Base-Backbone interact. energy: -0.130 local terms energy: -89.962481 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -17.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -279.313992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.313992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.313992 (E_RNA) where: Base-Base interactions energy: -184.155 where: short stacking energy: -74.830 Base-Backbone interact. energy: -0.571 local terms energy: -94.587776 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -17.475 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: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -104.056924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.056924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.056924 (E_RNA) where: Base-Base interactions energy: -44.619 where: short stacking energy: -27.361 Base-Backbone interact. energy: 1.234 local terms energy: -60.672506 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: 1.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -395.284831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.284831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.284831 (E_RNA) where: Base-Base interactions energy: -273.814 where: short stacking energy: -114.987 Base-Backbone interact. energy: -0.656 local terms energy: -120.814394 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -33.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -371.354413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.354413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.354413 (E_RNA) where: Base-Base interactions energy: -251.796 where: short stacking energy: -119.383 Base-Backbone interact. energy: -0.046 local terms energy: -119.512535 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -29.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -359.912385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.912385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.912385 (E_RNA) where: Base-Base interactions energy: -244.868 where: short stacking energy: -115.834 Base-Backbone interact. energy: -0.922 local terms energy: -114.122449 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -26.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -344.384952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.384952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.384952 (E_RNA) where: Base-Base interactions energy: -239.829 where: short stacking energy: -104.705 Base-Backbone interact. energy: -0.051 local terms energy: -104.505128 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -338.167026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.167026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.167026 (E_RNA) where: Base-Base interactions energy: -226.404 where: short stacking energy: -91.527 Base-Backbone interact. energy: 0.996 local terms energy: -112.759509 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -18.395 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: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -289.212240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.212240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.212240 (E_RNA) where: Base-Base interactions energy: -177.762 where: short stacking energy: -73.411 Base-Backbone interact. energy: -0.172 local terms energy: -111.278092 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -20.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -252.173877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.173877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.173877 (E_RNA) where: Base-Base interactions energy: -157.816 where: short stacking energy: -75.435 Base-Backbone interact. energy: -0.248 local terms energy: -94.110360 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -16.119 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: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -305.378175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.378175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.378175 (E_RNA) where: Base-Base interactions energy: -196.084 where: short stacking energy: -96.570 Base-Backbone interact. energy: -0.568 local terms energy: -108.726327 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -25.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -288.943312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.943312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.943312 (E_RNA) where: Base-Base interactions energy: -184.562 where: short stacking energy: -81.224 Base-Backbone interact. energy: -0.374 local terms energy: -104.006941 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -22.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -133.764614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.764614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.764614 (E_RNA) where: Base-Base interactions energy: -65.223 where: short stacking energy: -38.662 Base-Backbone interact. energy: 4.994 local terms energy: -73.535143 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -1.390 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: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -403.869741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.869741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.869741 (E_RNA) where: Base-Base interactions energy: -274.443 where: short stacking energy: -120.107 Base-Backbone interact. energy: -0.277 local terms energy: -129.149442 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -34.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -377.048308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.048308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.048308 (E_RNA) where: Base-Base interactions energy: -248.671 where: short stacking energy: -121.895 Base-Backbone interact. energy: -0.383 local terms energy: -127.994815 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -31.755 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: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -382.052942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.052942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.052942 (E_RNA) where: Base-Base interactions energy: -261.735 where: short stacking energy: -108.097 Base-Backbone interact. energy: -0.038 local terms energy: -120.279919 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -27.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -344.655036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.655036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.655036 (E_RNA) where: Base-Base interactions energy: -232.445 where: short stacking energy: -102.939 Base-Backbone interact. energy: -0.171 local terms energy: -112.039651 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -29.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -342.604608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.604608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.604608 (E_RNA) where: Base-Base interactions energy: -228.584 where: short stacking energy: -97.701 Base-Backbone interact. energy: -0.456 local terms energy: -113.564429 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -22.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -280.950106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.950106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.950106 (E_RNA) where: Base-Base interactions energy: -183.682 where: short stacking energy: -80.483 Base-Backbone interact. energy: -0.026 local terms energy: -97.242422 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -16.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -298.589337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.589337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.589337 (E_RNA) where: Base-Base interactions energy: -195.692 where: short stacking energy: -89.123 Base-Backbone interact. energy: -0.499 local terms energy: -102.398853 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -15.373 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: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -222.752571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.752571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.752571 (E_RNA) where: Base-Base interactions energy: -129.710 where: short stacking energy: -62.393 Base-Backbone interact. energy: 0.264 local terms energy: -93.306147 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -16.342 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: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -280.165771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.165771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.165771 (E_RNA) where: Base-Base interactions energy: -180.517 where: short stacking energy: -73.557 Base-Backbone interact. energy: -0.347 local terms energy: -99.301617 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -16.299 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: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -148.168154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.168154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.168154 (E_RNA) where: Base-Base interactions energy: -72.133 where: short stacking energy: -30.888 Base-Backbone interact. energy: 0.604 local terms energy: -76.639266 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -3.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -412.433180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.433180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.433180 (E_RNA) where: Base-Base interactions energy: -277.530 where: short stacking energy: -119.964 Base-Backbone interact. energy: -0.996 local terms energy: -133.907405 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -385.816271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.816271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.816271 (E_RNA) where: Base-Base interactions energy: -264.752 where: short stacking energy: -105.235 Base-Backbone interact. energy: -0.397 local terms energy: -120.667197 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -30.563 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: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -366.205448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.205448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.205448 (E_RNA) where: Base-Base interactions energy: -243.083 where: short stacking energy: -115.582 Base-Backbone interact. energy: -0.334 local terms energy: -122.788619 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -349.896239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.896239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.896239 (E_RNA) where: Base-Base interactions energy: -242.679 where: short stacking energy: -96.853 Base-Backbone interact. energy: -0.327 local terms energy: -106.889930 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -18.080 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: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -345.268492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.268492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.268492 (E_RNA) where: Base-Base interactions energy: -231.175 where: short stacking energy: -105.650 Base-Backbone interact. energy: -0.388 local terms energy: -113.705176 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -23.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -311.479375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.479375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.479375 (E_RNA) where: Base-Base interactions energy: -203.025 where: short stacking energy: -101.908 Base-Backbone interact. energy: -0.145 local terms energy: -108.309311 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -25.714 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: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -305.257785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.257785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.257785 (E_RNA) where: Base-Base interactions energy: -199.487 where: short stacking energy: -93.026 Base-Backbone interact. energy: -0.198 local terms energy: -105.573041 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -24.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -291.349972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.349972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.349972 (E_RNA) where: Base-Base interactions energy: -185.869 where: short stacking energy: -81.702 Base-Backbone interact. energy: 0.558 local terms energy: -106.039198 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -26.682 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: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -228.475919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.475919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.475919 (E_RNA) where: Base-Base interactions energy: -137.891 where: short stacking energy: -58.640 Base-Backbone interact. energy: -0.619 local terms energy: -89.966239 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -7.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -118.279471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.279471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.279471 (E_RNA) where: Base-Base interactions energy: -50.544 where: short stacking energy: -46.756 Base-Backbone interact. energy: -0.105 local terms energy: -67.629807 where: bonds (distance) C4'-P energy: -12.079 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -4.567 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: 224 Temperature: 0.900000 Total energy: -386.717239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.717239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.717239 (E_RNA) where: Base-Base interactions energy: -263.730 where: short stacking energy: -105.913 Base-Backbone interact. energy: -0.212 local terms energy: -122.775383 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -25.908 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: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -382.545057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.545057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.545057 (E_RNA) where: Base-Base interactions energy: -261.316 where: short stacking energy: -107.551 Base-Backbone interact. energy: 0.163 local terms energy: -121.392140 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -31.108 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: 224 Temperature: 1.000000 Total energy: -358.173000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.173000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.173000 (E_RNA) where: Base-Base interactions energy: -256.475 where: short stacking energy: -101.479 Base-Backbone interact. energy: -0.408 local terms energy: -101.290825 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -27.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -354.224054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.224054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.224054 (E_RNA) where: Base-Base interactions energy: -251.229 where: short stacking energy: -102.565 Base-Backbone interact. energy: -0.412 local terms energy: -102.583207 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -21.545 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: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -348.150511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.150511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.150511 (E_RNA) where: Base-Base interactions energy: -235.712 where: short stacking energy: -104.543 Base-Backbone interact. energy: 0.132 local terms energy: -112.570228 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -30.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -301.366283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.366283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.366283 (E_RNA) where: Base-Base interactions energy: -204.938 where: short stacking energy: -78.938 Base-Backbone interact. energy: 0.601 local terms energy: -97.030189 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -16.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -293.285031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.285031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.285031 (E_RNA) where: Base-Base interactions energy: -191.913 where: short stacking energy: -84.767 Base-Backbone interact. energy: 0.253 local terms energy: -101.624401 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -19.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -250.134664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.134664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.134664 (E_RNA) where: Base-Base interactions energy: -154.488 where: short stacking energy: -68.869 Base-Backbone interact. energy: -1.005 local terms energy: -94.641828 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -18.608 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: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -262.863719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.863719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.863719 (E_RNA) where: Base-Base interactions energy: -180.003 where: short stacking energy: -69.162 Base-Backbone interact. energy: -1.158 local terms energy: -81.702985 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -16.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -120.403973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.403973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.403973 (E_RNA) where: Base-Base interactions energy: -56.401 where: short stacking energy: -30.838 Base-Backbone interact. energy: -2.667 local terms energy: -61.335099 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -4.291 tors. eta vs tors. theta energy: -2.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -379.461251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.461251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.461251 (E_RNA) where: Base-Base interactions energy: -263.636 where: short stacking energy: -116.389 Base-Backbone interact. energy: -1.424 local terms energy: -114.401203 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -32.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -351.295320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.295320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.295320 (E_RNA) where: Base-Base interactions energy: -245.144 where: short stacking energy: -97.578 Base-Backbone interact. energy: -0.244 local terms energy: -105.906577 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -21.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -368.089052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.089052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.089052 (E_RNA) where: Base-Base interactions energy: -257.664 where: short stacking energy: -108.821 Base-Backbone interact. energy: -0.060 local terms energy: -110.364678 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -28.904 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: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -351.318454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.318454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.318454 (E_RNA) where: Base-Base interactions energy: -235.860 where: short stacking energy: -107.004 Base-Backbone interact. energy: -0.001 local terms energy: -115.456754 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -31.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -345.851871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.851871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.851871 (E_RNA) where: Base-Base interactions energy: -231.819 where: short stacking energy: -109.812 Base-Backbone interact. energy: -0.451 local terms energy: -113.582024 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -29.331 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: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -289.727998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.727998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.727998 (E_RNA) where: Base-Base interactions energy: -185.073 where: short stacking energy: -92.482 Base-Backbone interact. energy: -0.254 local terms energy: -104.400945 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -21.585 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: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -302.370154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.370154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.370154 (E_RNA) where: Base-Base interactions energy: -205.408 where: short stacking energy: -85.259 Base-Backbone interact. energy: -0.240 local terms energy: -96.722262 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -18.937 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: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -293.473197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.473197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.473197 (E_RNA) where: Base-Base interactions energy: -192.846 where: short stacking energy: -81.433 Base-Backbone interact. energy: -0.908 local terms energy: -99.718918 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -21.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -240.148212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.148212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.148212 (E_RNA) where: Base-Base interactions energy: -162.651 where: short stacking energy: -57.196 Base-Backbone interact. energy: 0.518 local terms energy: -78.015731 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -5.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -150.544248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.544248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.544248 (E_RNA) where: Base-Base interactions energy: -90.778 where: short stacking energy: -30.154 Base-Backbone interact. energy: 0.225 local terms energy: -59.991983 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: 7.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -384.647979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.647979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.647979 (E_RNA) where: Base-Base interactions energy: -263.039 where: short stacking energy: -116.007 Base-Backbone interact. energy: -2.973 local terms energy: -118.635454 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -28.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -360.193747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.193747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.193747 (E_RNA) where: Base-Base interactions energy: -245.374 where: short stacking energy: -110.648 Base-Backbone interact. energy: -0.292 local terms energy: -114.527529 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -24.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -378.738730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.738730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.738730 (E_RNA) where: Base-Base interactions energy: -259.778 where: short stacking energy: -105.483 Base-Backbone interact. energy: 0.530 local terms energy: -119.490843 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -29.350 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: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -337.911622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.911622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.911622 (E_RNA) where: Base-Base interactions energy: -227.863 where: short stacking energy: -100.793 Base-Backbone interact. energy: -0.575 local terms energy: -109.472857 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -27.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -352.939397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.939397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.939397 (E_RNA) where: Base-Base interactions energy: -245.232 where: short stacking energy: -107.101 Base-Backbone interact. energy: 1.347 local terms energy: -109.054082 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -25.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -295.607032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.607032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.607032 (E_RNA) where: Base-Base interactions energy: -196.449 where: short stacking energy: -92.913 Base-Backbone interact. energy: -0.123 local terms energy: -99.034498 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -25.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -299.041832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.041832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.041832 (E_RNA) where: Base-Base interactions energy: -195.023 where: short stacking energy: -92.114 Base-Backbone interact. energy: -0.307 local terms energy: -103.711898 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -19.751 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: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -291.889082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.889082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.889082 (E_RNA) where: Base-Base interactions energy: -195.709 where: short stacking energy: -92.074 Base-Backbone interact. energy: -0.010 local terms energy: -96.170044 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -29.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -270.220772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.220772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.220772 (E_RNA) where: Base-Base interactions energy: -176.804 where: short stacking energy: -75.661 Base-Backbone interact. energy: -0.329 local terms energy: -93.087798 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -16.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -139.502551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.502551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.502551 (E_RNA) where: Base-Base interactions energy: -67.962 where: short stacking energy: -34.586 Base-Backbone interact. energy: 1.338 local terms energy: -72.879198 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -2.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -380.959228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.959228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.959228 (E_RNA) where: Base-Base interactions energy: -266.596 where: short stacking energy: -114.601 Base-Backbone interact. energy: -0.497 local terms energy: -113.866099 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -27.701 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: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -390.562929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.562929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.562929 (E_RNA) where: Base-Base interactions energy: -265.650 where: short stacking energy: -118.588 Base-Backbone interact. energy: 0.199 local terms energy: -125.112473 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -31.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -361.396737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.396737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.396737 (E_RNA) where: Base-Base interactions energy: -246.341 where: short stacking energy: -104.049 Base-Backbone interact. energy: -0.952 local terms energy: -114.103586 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -23.742 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: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -362.337823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.337823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.337823 (E_RNA) where: Base-Base interactions energy: -244.234 where: short stacking energy: -114.436 Base-Backbone interact. energy: -0.606 local terms energy: -117.497208 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -31.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -346.528829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.528829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.528829 (E_RNA) where: Base-Base interactions energy: -234.195 where: short stacking energy: -105.888 Base-Backbone interact. energy: -0.315 local terms energy: -112.018967 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -26.487 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: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -275.706442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.706442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.706442 (E_RNA) where: Base-Base interactions energy: -193.149 where: short stacking energy: -82.959 Base-Backbone interact. energy: 0.540 local terms energy: -83.097357 where: bonds (distance) C4'-P energy: -7.213 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -12.373 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: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -279.413351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.413351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.413351 (E_RNA) where: Base-Base interactions energy: -185.247 where: short stacking energy: -79.154 Base-Backbone interact. energy: -0.138 local terms energy: -94.028001 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -17.293 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: 227 Temperature: 1.250000 Total energy: -296.152797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.152797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.152797 (E_RNA) where: Base-Base interactions energy: -192.652 where: short stacking energy: -77.000 Base-Backbone interact. energy: -1.203 local terms energy: -102.297690 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -19.687 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: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -262.889634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.889634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.889634 (E_RNA) where: Base-Base interactions energy: -173.862 where: short stacking energy: -86.867 Base-Backbone interact. energy: -0.100 local terms energy: -88.928192 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -16.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -126.589500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.589500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.589500 (E_RNA) where: Base-Base interactions energy: -41.182 where: short stacking energy: -40.634 Base-Backbone interact. energy: -0.124 local terms energy: -85.282880 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -12.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -399.458857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.458857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.458857 (E_RNA) where: Base-Base interactions energy: -267.168 where: short stacking energy: -112.995 Base-Backbone interact. energy: -0.401 local terms energy: -131.889090 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -373.302801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.302801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.302801 (E_RNA) where: Base-Base interactions energy: -263.833 where: short stacking energy: -110.996 Base-Backbone interact. energy: -0.353 local terms energy: -109.116300 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -25.031 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: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -364.769112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.769112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.769112 (E_RNA) where: Base-Base interactions energy: -248.690 where: short stacking energy: -111.897 Base-Backbone interact. energy: -0.233 local terms energy: -115.845858 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -32.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -348.723658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.723658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.723658 (E_RNA) where: Base-Base interactions energy: -238.344 where: short stacking energy: -96.652 Base-Backbone interact. energy: -0.956 local terms energy: -109.422890 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -22.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -342.732968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.732968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.732968 (E_RNA) where: Base-Base interactions energy: -236.791 where: short stacking energy: -108.964 Base-Backbone interact. energy: -1.127 local terms energy: -104.815782 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -28.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -297.262181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.262181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.262181 (E_RNA) where: Base-Base interactions energy: -214.993 where: short stacking energy: -91.544 Base-Backbone interact. energy: -0.702 local terms energy: -81.567395 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -13.095 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -21.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -317.801448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.801448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.801448 (E_RNA) where: Base-Base interactions energy: -210.807 where: short stacking energy: -108.420 Base-Backbone interact. energy: -0.070 local terms energy: -106.924602 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -28.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -267.230090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.230090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.230090 (E_RNA) where: Base-Base interactions energy: -176.569 where: short stacking energy: -78.844 Base-Backbone interact. energy: -0.108 local terms energy: -90.553415 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -20.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -239.539397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.539397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.539397 (E_RNA) where: Base-Base interactions energy: -155.747 where: short stacking energy: -75.645 Base-Backbone interact. energy: -0.310 local terms energy: -83.482676 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -7.141 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: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -146.433540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.433540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.433540 (E_RNA) where: Base-Base interactions energy: -76.510 where: short stacking energy: -29.690 Base-Backbone interact. energy: 0.009 local terms energy: -69.932004 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: 0.752 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: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -397.638286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.638286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.638286 (E_RNA) where: Base-Base interactions energy: -270.765 where: short stacking energy: -121.544 Base-Backbone interact. energy: -0.273 local terms energy: -126.600660 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -33.248 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: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -373.623425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.623425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.623425 (E_RNA) where: Base-Base interactions energy: -261.173 where: short stacking energy: -103.670 Base-Backbone interact. energy: 1.112 local terms energy: -113.562337 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -26.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -366.858282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.858282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.858282 (E_RNA) where: Base-Base interactions energy: -253.285 where: short stacking energy: -120.779 Base-Backbone interact. energy: -0.203 local terms energy: -113.370402 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -32.371 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: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -360.460571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.460571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.460571 (E_RNA) where: Base-Base interactions energy: -241.773 where: short stacking energy: -115.269 Base-Backbone interact. energy: -0.008 local terms energy: -118.679808 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -34.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -348.119245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.119245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.119245 (E_RNA) where: Base-Base interactions energy: -238.297 where: short stacking energy: -102.089 Base-Backbone interact. energy: -0.258 local terms energy: -109.564006 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -24.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -304.465906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.465906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.465906 (E_RNA) where: Base-Base interactions energy: -205.582 where: short stacking energy: -98.337 Base-Backbone interact. energy: 0.801 local terms energy: -99.685637 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -26.243 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: 229 Temperature: 1.200000 Total energy: -302.445152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.445152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.445152 (E_RNA) where: Base-Base interactions energy: -191.939 where: short stacking energy: -89.696 Base-Backbone interact. energy: -0.183 local terms energy: -110.323600 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -22.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -242.196156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.196156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.196156 (E_RNA) where: Base-Base interactions energy: -155.690 where: short stacking energy: -60.836 Base-Backbone interact. energy: -0.515 local terms energy: -85.991653 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -11.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -233.245424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.245424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.245424 (E_RNA) where: Base-Base interactions energy: -150.150 where: short stacking energy: -66.427 Base-Backbone interact. energy: -0.294 local terms energy: -82.801282 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -8.879 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: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -122.037854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.037854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.037854 (E_RNA) where: Base-Base interactions energy: -47.453 where: short stacking energy: -36.656 Base-Backbone interact. energy: -0.740 local terms energy: -73.845230 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -0.386 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: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -389.477596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.477596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.477596 (E_RNA) where: Base-Base interactions energy: -277.051 where: short stacking energy: -107.779 Base-Backbone interact. energy: -0.446 local terms energy: -111.980041 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -28.658 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: 230 Temperature: 0.950000 Total energy: -363.319558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.319558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.319558 (E_RNA) where: Base-Base interactions energy: -242.886 where: short stacking energy: -101.494 Base-Backbone interact. energy: -0.617 local terms energy: -119.815987 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -23.572 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: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -362.165169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.165169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.165169 (E_RNA) where: Base-Base interactions energy: -241.920 where: short stacking energy: -118.499 Base-Backbone interact. energy: -0.097 local terms energy: -120.148078 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -352.562152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.562152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.562152 (E_RNA) where: Base-Base interactions energy: -242.177 where: short stacking energy: -109.215 Base-Backbone interact. energy: -0.596 local terms energy: -109.789507 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -32.300 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: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -336.076701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.076701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.076701 (E_RNA) where: Base-Base interactions energy: -229.723 where: short stacking energy: -96.410 Base-Backbone interact. energy: -0.413 local terms energy: -105.940362 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -12.926 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: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -294.372076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.372076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.372076 (E_RNA) where: Base-Base interactions energy: -199.016 where: short stacking energy: -82.098 Base-Backbone interact. energy: -0.106 local terms energy: -95.249966 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -16.067 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: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -301.186648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.186648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.186648 (E_RNA) where: Base-Base interactions energy: -204.736 where: short stacking energy: -90.956 Base-Backbone interact. energy: 0.642 local terms energy: -97.093436 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -21.544 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: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -261.921253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.921253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.921253 (E_RNA) where: Base-Base interactions energy: -161.745 where: short stacking energy: -73.948 Base-Backbone interact. energy: -0.357 local terms energy: -99.819341 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -17.086 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: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -265.963359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.963359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.963359 (E_RNA) where: Base-Base interactions energy: -170.842 where: short stacking energy: -80.747 Base-Backbone interact. energy: 1.816 local terms energy: -96.937803 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -23.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -119.685876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.685876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.685876 (E_RNA) where: Base-Base interactions energy: -48.685 where: short stacking energy: -35.635 Base-Backbone interact. energy: -0.951 local terms energy: -70.050008 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -5.173 tors. eta vs tors. theta energy: 0.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -402.620430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.620430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.620430 (E_RNA) where: Base-Base interactions energy: -277.059 where: short stacking energy: -120.098 Base-Backbone interact. energy: -0.304 local terms energy: -125.257415 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -35.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -365.531712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.531712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.531712 (E_RNA) where: Base-Base interactions energy: -251.822 where: short stacking energy: -116.929 Base-Backbone interact. energy: -0.127 local terms energy: -113.583524 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -28.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -358.532029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.532029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.532029 (E_RNA) where: Base-Base interactions energy: -245.101 where: short stacking energy: -110.001 Base-Backbone interact. energy: -0.253 local terms energy: -113.177473 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -28.225 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: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -352.196596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.196596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.196596 (E_RNA) where: Base-Base interactions energy: -233.332 where: short stacking energy: -110.629 Base-Backbone interact. energy: -0.019 local terms energy: -118.845006 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -29.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -347.222258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.222258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.222258 (E_RNA) where: Base-Base interactions energy: -239.075 where: short stacking energy: -100.891 Base-Backbone interact. energy: -0.170 local terms energy: -107.977411 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -28.486 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: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -261.690046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.690046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.690046 (E_RNA) where: Base-Base interactions energy: -171.961 where: short stacking energy: -67.531 Base-Backbone interact. energy: -0.053 local terms energy: -89.675801 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -10.109 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: 7, replica: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -285.800129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.800129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.800129 (E_RNA) where: Base-Base interactions energy: -187.074 where: short stacking energy: -83.165 Base-Backbone interact. energy: -0.398 local terms energy: -98.327837 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -21.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -261.790328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.790328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.790328 (E_RNA) where: Base-Base interactions energy: -173.510 where: short stacking energy: -72.385 Base-Backbone interact. energy: 0.473 local terms energy: -88.753007 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -13.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -268.915826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.915826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.915826 (E_RNA) where: Base-Base interactions energy: -171.713 where: short stacking energy: -83.126 Base-Backbone interact. energy: -1.131 local terms energy: -96.071723 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -22.961 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: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -109.650414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.650414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.650414 (E_RNA) where: Base-Base interactions energy: -49.693 where: short stacking energy: -29.274 Base-Backbone interact. energy: -0.432 local terms energy: -59.525634 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -10.664 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: 2.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -404.841703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.841703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.841703 (E_RNA) where: Base-Base interactions energy: -274.138 where: short stacking energy: -115.038 Base-Backbone interact. energy: -0.727 local terms energy: -129.976546 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -367.793321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.793321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.793321 (E_RNA) where: Base-Base interactions energy: -247.921 where: short stacking energy: -121.202 Base-Backbone interact. energy: 0.534 local terms energy: -120.405595 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -32.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -353.286736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.286736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.286736 (E_RNA) where: Base-Base interactions energy: -242.120 where: short stacking energy: -113.942 Base-Backbone interact. energy: -0.265 local terms energy: -110.901903 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -28.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -352.483033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.483033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.483033 (E_RNA) where: Base-Base interactions energy: -245.114 where: short stacking energy: -97.147 Base-Backbone interact. energy: -0.407 local terms energy: -106.961350 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -21.608 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: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -338.495509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.495509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.495509 (E_RNA) where: Base-Base interactions energy: -227.621 where: short stacking energy: -94.570 Base-Backbone interact. energy: -0.313 local terms energy: -110.560843 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -24.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -284.968406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.968406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.968406 (E_RNA) where: Base-Base interactions energy: -196.715 where: short stacking energy: -86.389 Base-Backbone interact. energy: -0.085 local terms energy: -88.168419 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -17.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -297.120299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.120299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.120299 (E_RNA) where: Base-Base interactions energy: -195.633 where: short stacking energy: -92.010 Base-Backbone interact. energy: -0.679 local terms energy: -100.808008 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -25.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -310.423846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.423846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.423846 (E_RNA) where: Base-Base interactions energy: -212.548 where: short stacking energy: -88.131 Base-Backbone interact. energy: -0.804 local terms energy: -97.071083 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -21.346 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: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -247.195733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.195733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.195733 (E_RNA) where: Base-Base interactions energy: -152.091 where: short stacking energy: -79.328 Base-Backbone interact. energy: -0.182 local terms energy: -94.923262 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -15.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -121.219758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.219758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.219758 (E_RNA) where: Base-Base interactions energy: -54.935 where: short stacking energy: -54.935 Base-Backbone interact. energy: -0.300 local terms energy: -65.984564 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -3.113 tors. eta vs tors. theta energy: -5.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -387.101842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.101842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.101842 (E_RNA) where: Base-Base interactions energy: -257.708 where: short stacking energy: -106.533 Base-Backbone interact. energy: -0.649 local terms energy: -128.744971 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -30.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -378.357434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.357434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.357434 (E_RNA) where: Base-Base interactions energy: -254.518 where: short stacking energy: -111.280 Base-Backbone interact. energy: -0.035 local terms energy: -123.804847 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -379.173898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.173898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.173898 (E_RNA) where: Base-Base interactions energy: -262.753 where: short stacking energy: -115.990 Base-Backbone interact. energy: -0.901 local terms energy: -115.520146 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -32.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -355.300997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.300997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.300997 (E_RNA) where: Base-Base interactions energy: -245.787 where: short stacking energy: -100.403 Base-Backbone interact. energy: -0.075 local terms energy: -109.438862 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -27.770 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: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -348.193671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.193671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.193671 (E_RNA) where: Base-Base interactions energy: -240.331 where: short stacking energy: -102.579 Base-Backbone interact. energy: -0.945 local terms energy: -106.917362 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -26.649 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: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -303.081643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.081643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.081643 (E_RNA) where: Base-Base interactions energy: -199.070 where: short stacking energy: -96.267 Base-Backbone interact. energy: -0.122 local terms energy: -103.889198 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -27.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -292.545565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.545565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.545565 (E_RNA) where: Base-Base interactions energy: -198.035 where: short stacking energy: -94.111 Base-Backbone interact. energy: -0.066 local terms energy: -94.444932 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -24.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -282.130333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.130333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.130333 (E_RNA) where: Base-Base interactions energy: -194.269 where: short stacking energy: -85.044 Base-Backbone interact. energy: -0.915 local terms energy: -86.946050 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -19.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -243.918165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.918165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.918165 (E_RNA) where: Base-Base interactions energy: -156.963 where: short stacking energy: -68.018 Base-Backbone interact. energy: -1.449 local terms energy: -85.506092 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -6.277 tors. eta vs tors. theta energy: -21.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -116.664181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.664181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.664181 (E_RNA) where: Base-Base interactions energy: -41.246 where: short stacking energy: -39.330 Base-Backbone interact. energy: 0.558 local terms energy: -75.975609 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: 1.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -400.505427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.505427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.505427 (E_RNA) where: Base-Base interactions energy: -272.706 where: short stacking energy: -110.929 Base-Backbone interact. energy: -0.676 local terms energy: -127.123146 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -29.082 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: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -380.019383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.019383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.019383 (E_RNA) where: Base-Base interactions energy: -248.322 where: short stacking energy: -119.020 Base-Backbone interact. energy: -0.097 local terms energy: -131.600884 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -351.955816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.955816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.955816 (E_RNA) where: Base-Base interactions energy: -236.448 where: short stacking energy: -98.913 Base-Backbone interact. energy: -0.432 local terms energy: -115.075431 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -25.491 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: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -366.340823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.340823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.340823 (E_RNA) where: Base-Base interactions energy: -248.307 where: short stacking energy: -120.750 Base-Backbone interact. energy: -0.806 local terms energy: -117.227707 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -29.423 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: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -337.819478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.819478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.819478 (E_RNA) where: Base-Base interactions energy: -230.200 where: short stacking energy: -104.738 Base-Backbone interact. energy: -1.242 local terms energy: -106.377680 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -28.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -300.152563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.152563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.152563 (E_RNA) where: Base-Base interactions energy: -199.405 where: short stacking energy: -97.763 Base-Backbone interact. energy: -0.071 local terms energy: -100.676785 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -276.792829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.792829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.792829 (E_RNA) where: Base-Base interactions energy: -184.863 where: short stacking energy: -79.747 Base-Backbone interact. energy: -0.072 local terms energy: -91.857997 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -17.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -288.397619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.397619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.397619 (E_RNA) where: Base-Base interactions energy: -188.557 where: short stacking energy: -82.311 Base-Backbone interact. energy: -0.253 local terms energy: -99.587920 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -16.787 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: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -233.150284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.150284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.150284 (E_RNA) where: Base-Base interactions energy: -146.457 where: short stacking energy: -72.070 Base-Backbone interact. energy: -0.266 local terms energy: -86.427321 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -15.191 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: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -119.757494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.757494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.757494 (E_RNA) where: Base-Base interactions energy: -49.059 where: short stacking energy: -48.667 Base-Backbone interact. energy: -0.142 local terms energy: -70.556798 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -1.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -397.802574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.802574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.802574 (E_RNA) where: Base-Base interactions energy: -275.005 where: short stacking energy: -117.084 Base-Backbone interact. energy: -0.386 local terms energy: -122.411776 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -33.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -368.458524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.458524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.458524 (E_RNA) where: Base-Base interactions energy: -262.943 where: short stacking energy: -109.890 Base-Backbone interact. energy: -0.376 local terms energy: -105.138889 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -27.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -366.421493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.421493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.421493 (E_RNA) where: Base-Base interactions energy: -247.638 where: short stacking energy: -116.254 Base-Backbone interact. energy: -0.111 local terms energy: -118.672705 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -29.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -351.237568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.237568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.237568 (E_RNA) where: Base-Base interactions energy: -243.499 where: short stacking energy: -101.764 Base-Backbone interact. energy: -0.539 local terms energy: -107.200226 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -27.440 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: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -344.553767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.553767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.553767 (E_RNA) where: Base-Base interactions energy: -228.132 where: short stacking energy: -109.061 Base-Backbone interact. energy: -0.222 local terms energy: -116.199365 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -32.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -290.629761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.629761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.629761 (E_RNA) where: Base-Base interactions energy: -200.882 where: short stacking energy: -86.114 Base-Backbone interact. energy: -0.890 local terms energy: -88.858453 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -17.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -299.700248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.700248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.700248 (E_RNA) where: Base-Base interactions energy: -204.729 where: short stacking energy: -99.270 Base-Backbone interact. energy: -0.052 local terms energy: -94.919444 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -11.711 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -25.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -289.487281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.487281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.487281 (E_RNA) where: Base-Base interactions energy: -189.849 where: short stacking energy: -82.856 Base-Backbone interact. energy: -1.196 local terms energy: -98.441927 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -22.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -221.197060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.197060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.197060 (E_RNA) where: Base-Base interactions energy: -142.620 where: short stacking energy: -62.480 Base-Backbone interact. energy: -0.337 local terms energy: -78.240503 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -9.521 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: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -112.596929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.596929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.596929 (E_RNA) where: Base-Base interactions energy: -32.493 where: short stacking energy: -28.517 Base-Backbone interact. energy: 0.373 local terms energy: -80.477312 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -5.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -401.231831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.231831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.231831 (E_RNA) where: Base-Base interactions energy: -282.333 where: short stacking energy: -112.355 Base-Backbone interact. energy: -0.185 local terms energy: -118.713159 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -29.919 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: 236 Temperature: 0.950000 Total energy: -369.257320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.257320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.257320 (E_RNA) where: Base-Base interactions energy: -251.650 where: short stacking energy: -102.432 Base-Backbone interact. energy: -0.953 local terms energy: -116.653909 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -25.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -361.336858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.336858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.336858 (E_RNA) where: Base-Base interactions energy: -253.701 where: short stacking energy: -102.615 Base-Backbone interact. energy: -0.425 local terms energy: -107.210584 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -24.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -359.293352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.293352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.293352 (E_RNA) where: Base-Base interactions energy: -238.244 where: short stacking energy: -107.679 Base-Backbone interact. energy: -0.750 local terms energy: -120.299372 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -31.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -325.149564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.149564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.149564 (E_RNA) where: Base-Base interactions energy: -226.735 where: short stacking energy: -93.804 Base-Backbone interact. energy: -0.410 local terms energy: -98.004131 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -18.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -322.271079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.271079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.271079 (E_RNA) where: Base-Base interactions energy: -224.377 where: short stacking energy: -96.051 Base-Backbone interact. energy: 1.311 local terms energy: -99.204888 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -23.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -298.108726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.108726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.108726 (E_RNA) where: Base-Base interactions energy: -205.752 where: short stacking energy: -80.931 Base-Backbone interact. energy: 0.115 local terms energy: -92.471561 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -20.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -294.201584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.201584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.201584 (E_RNA) where: Base-Base interactions energy: -190.491 where: short stacking energy: -75.937 Base-Backbone interact. energy: -0.371 local terms energy: -103.339384 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -23.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -240.656211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.656211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.656211 (E_RNA) where: Base-Base interactions energy: -153.158 where: short stacking energy: -77.399 Base-Backbone interact. energy: -0.216 local terms energy: -87.282509 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -13.887 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: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -121.222199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.222199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.222199 (E_RNA) where: Base-Base interactions energy: -55.109 where: short stacking energy: -44.680 Base-Backbone interact. energy: -0.252 local terms energy: -65.861615 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: 0.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -397.593122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.593122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.593122 (E_RNA) where: Base-Base interactions energy: -266.955 where: short stacking energy: -111.508 Base-Backbone interact. energy: -0.584 local terms energy: -130.053432 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -34.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -366.493944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.493944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.493944 (E_RNA) where: Base-Base interactions energy: -254.975 where: short stacking energy: -106.158 Base-Backbone interact. energy: -0.869 local terms energy: -110.649940 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -21.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -352.509068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.509068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.509068 (E_RNA) where: Base-Base interactions energy: -236.566 where: short stacking energy: -108.952 Base-Backbone interact. energy: 0.243 local terms energy: -116.186217 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -27.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -355.667734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.667734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.667734 (E_RNA) where: Base-Base interactions energy: -236.053 where: short stacking energy: -108.543 Base-Backbone interact. energy: -0.004 local terms energy: -119.610344 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -30.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -346.154611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.154611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.154611 (E_RNA) where: Base-Base interactions energy: -232.683 where: short stacking energy: -102.065 Base-Backbone interact. energy: -0.123 local terms energy: -113.348845 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -27.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -302.286674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.286674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.286674 (E_RNA) where: Base-Base interactions energy: -204.929 where: short stacking energy: -77.921 Base-Backbone interact. energy: -0.172 local terms energy: -97.185353 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -18.617 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: 237 Temperature: 1.200000 Total energy: -316.541838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.541838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.541838 (E_RNA) where: Base-Base interactions energy: -215.222 where: short stacking energy: -88.403 Base-Backbone interact. energy: -0.024 local terms energy: -101.296176 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -19.940 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: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -276.358120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.358120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.358120 (E_RNA) where: Base-Base interactions energy: -176.113 where: short stacking energy: -77.167 Base-Backbone interact. energy: -0.205 local terms energy: -100.040241 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -18.141 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: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -233.463151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.463151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.463151 (E_RNA) where: Base-Base interactions energy: -143.428 where: short stacking energy: -59.405 Base-Backbone interact. energy: -0.402 local terms energy: -89.633518 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -8.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -110.358452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.358452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.358452 (E_RNA) where: Base-Base interactions energy: -37.800 where: short stacking energy: -25.906 Base-Backbone interact. energy: 0.987 local terms energy: -73.545974 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: 4.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -398.396568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.396568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.396568 (E_RNA) where: Base-Base interactions energy: -269.585 where: short stacking energy: -117.066 Base-Backbone interact. energy: -0.665 local terms energy: -128.145646 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -35.468 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: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -370.530243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.530243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.530243 (E_RNA) where: Base-Base interactions energy: -256.908 where: short stacking energy: -102.097 Base-Backbone interact. energy: -0.414 local terms energy: -113.207588 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -27.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -369.903944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.903944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.903944 (E_RNA) where: Base-Base interactions energy: -250.153 where: short stacking energy: -119.206 Base-Backbone interact. energy: -0.553 local terms energy: -119.197661 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -32.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -350.390525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.390525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.390525 (E_RNA) where: Base-Base interactions energy: -236.742 where: short stacking energy: -105.488 Base-Backbone interact. energy: -0.531 local terms energy: -113.117409 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -27.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -353.763867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.763867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.763867 (E_RNA) where: Base-Base interactions energy: -237.525 where: short stacking energy: -107.024 Base-Backbone interact. energy: -0.348 local terms energy: -115.890130 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -32.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -326.698937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.698937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.698937 (E_RNA) where: Base-Base interactions energy: -203.397 where: short stacking energy: -89.807 Base-Backbone interact. energy: -0.826 local terms energy: -122.476034 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -19.030 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: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -306.643430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.643430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.643430 (E_RNA) where: Base-Base interactions energy: -206.233 where: short stacking energy: -100.204 Base-Backbone interact. energy: -0.240 local terms energy: -100.170075 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -25.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -272.502450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.502450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.502450 (E_RNA) where: Base-Base interactions energy: -173.175 where: short stacking energy: -81.115 Base-Backbone interact. energy: 0.689 local terms energy: -100.016328 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -20.199 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: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -240.136684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.136684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.136684 (E_RNA) where: Base-Base interactions energy: -152.097 where: short stacking energy: -70.357 Base-Backbone interact. energy: 0.569 local terms energy: -88.608203 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -14.239 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: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -106.743993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.743993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.743993 (E_RNA) where: Base-Base interactions energy: -34.368 where: short stacking energy: -32.916 Base-Backbone interact. energy: -0.183 local terms energy: -72.192911 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -0.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -398.286198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.286198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.286198 (E_RNA) where: Base-Base interactions energy: -278.109 where: short stacking energy: -112.355 Base-Backbone interact. energy: -0.677 local terms energy: -119.499348 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -34.818 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: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -375.967641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.967641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.967641 (E_RNA) where: Base-Base interactions energy: -256.452 where: short stacking energy: -101.871 Base-Backbone interact. energy: -0.242 local terms energy: -119.273932 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -22.046 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: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -369.722855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.722855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.722855 (E_RNA) where: Base-Base interactions energy: -246.711 where: short stacking energy: -115.369 Base-Backbone interact. energy: -0.017 local terms energy: -122.994624 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -370.241258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.241258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.241258 (E_RNA) where: Base-Base interactions energy: -246.554 where: short stacking energy: -120.479 Base-Backbone interact. energy: -0.035 local terms energy: -123.652800 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -33.672 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: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -344.036868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.036868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.036868 (E_RNA) where: Base-Base interactions energy: -229.514 where: short stacking energy: -103.036 Base-Backbone interact. energy: -0.901 local terms energy: -113.621238 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -27.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -308.184718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.184718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.184718 (E_RNA) where: Base-Base interactions energy: -208.558 where: short stacking energy: -81.264 Base-Backbone interact. energy: -0.253 local terms energy: -99.373499 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -16.572 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: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -299.025932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.025932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.025932 (E_RNA) where: Base-Base interactions energy: -199.466 where: short stacking energy: -88.010 Base-Backbone interact. energy: -0.102 local terms energy: -99.457340 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -23.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -255.128152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.128152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.128152 (E_RNA) where: Base-Base interactions energy: -163.947 where: short stacking energy: -68.153 Base-Backbone interact. energy: -0.212 local terms energy: -90.969062 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -16.110 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: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -263.579022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.579022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.579022 (E_RNA) where: Base-Base interactions energy: -179.637 where: short stacking energy: -67.796 Base-Backbone interact. energy: -0.212 local terms energy: -83.730611 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -18.611 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: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -116.583574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.583574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.583574 (E_RNA) where: Base-Base interactions energy: -35.411 where: short stacking energy: -35.047 Base-Backbone interact. energy: -0.105 local terms energy: -81.067635 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -1.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -398.448185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.448185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.448185 (E_RNA) where: Base-Base interactions energy: -279.684 where: short stacking energy: -120.461 Base-Backbone interact. energy: -0.760 local terms energy: -118.003831 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -32.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -374.758856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.758856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.758856 (E_RNA) where: Base-Base interactions energy: -257.421 where: short stacking energy: -102.319 Base-Backbone interact. energy: -0.484 local terms energy: -116.853633 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -27.212 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: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -375.388080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.388080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.388080 (E_RNA) where: Base-Base interactions energy: -246.958 where: short stacking energy: -120.321 Base-Backbone interact. energy: 0.190 local terms energy: -128.619566 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -35.778 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: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -348.062875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.062875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.062875 (E_RNA) where: Base-Base interactions energy: -235.236 where: short stacking energy: -104.389 Base-Backbone interact. energy: -1.472 local terms energy: -111.354842 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -24.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -341.162311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.162311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.162311 (E_RNA) where: Base-Base interactions energy: -234.364 where: short stacking energy: -93.519 Base-Backbone interact. energy: -0.966 local terms energy: -105.832094 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -19.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -301.890063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.890063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.890063 (E_RNA) where: Base-Base interactions energy: -195.327 where: short stacking energy: -87.160 Base-Backbone interact. energy: -0.428 local terms energy: -106.134847 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -24.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -277.689719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.689719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.689719 (E_RNA) where: Base-Base interactions energy: -172.698 where: short stacking energy: -88.016 Base-Backbone interact. energy: 0.044 local terms energy: -105.035576 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -25.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -281.700395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.700395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.700395 (E_RNA) where: Base-Base interactions energy: -181.548 where: short stacking energy: -86.672 Base-Backbone interact. energy: 2.762 local terms energy: -102.914061 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -21.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -249.655723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.655723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.655723 (E_RNA) where: Base-Base interactions energy: -171.584 where: short stacking energy: -78.447 Base-Backbone interact. energy: -0.665 local terms energy: -77.405842 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -11.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -118.723820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.723820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.723820 (E_RNA) where: Base-Base interactions energy: -46.448 where: short stacking energy: -46.448 Base-Backbone interact. energy: -0.845 local terms energy: -71.430779 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -6.790 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: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -399.862095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.862095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.862095 (E_RNA) where: Base-Base interactions energy: -271.881 where: short stacking energy: -116.629 Base-Backbone interact. energy: -0.914 local terms energy: -127.066670 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -373.555724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.555724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.555724 (E_RNA) where: Base-Base interactions energy: -255.206 where: short stacking energy: -118.488 Base-Backbone interact. energy: -0.038 local terms energy: -118.312510 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -33.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -362.985542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.985542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.985542 (E_RNA) where: Base-Base interactions energy: -246.393 where: short stacking energy: -104.496 Base-Backbone interact. energy: -0.304 local terms energy: -116.288726 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -29.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -342.137143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.137143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.137143 (E_RNA) where: Base-Base interactions energy: -237.693 where: short stacking energy: -111.865 Base-Backbone interact. energy: -0.828 local terms energy: -103.615873 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -31.718 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: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -346.281231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.281231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.281231 (E_RNA) where: Base-Base interactions energy: -241.477 where: short stacking energy: -100.886 Base-Backbone interact. energy: -0.094 local terms energy: -104.710364 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -25.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -310.387751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.387751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.387751 (E_RNA) where: Base-Base interactions energy: -206.864 where: short stacking energy: -111.362 Base-Backbone interact. energy: 0.043 local terms energy: -103.567560 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -26.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -301.054489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.054489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.054489 (E_RNA) where: Base-Base interactions energy: -197.663 where: short stacking energy: -79.482 Base-Backbone interact. energy: -0.080 local terms energy: -103.310800 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -20.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -301.182761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.182761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.182761 (E_RNA) where: Base-Base interactions energy: -194.363 where: short stacking energy: -91.686 Base-Backbone interact. energy: -0.351 local terms energy: -106.468407 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -28.344 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: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -276.251381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.251381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.251381 (E_RNA) where: Base-Base interactions energy: -183.450 where: short stacking energy: -68.017 Base-Backbone interact. energy: -0.491 local terms energy: -92.309989 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -16.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -115.392140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.392140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.392140 (E_RNA) where: Base-Base interactions energy: -44.188 where: short stacking energy: -39.197 Base-Backbone interact. energy: -1.352 local terms energy: -69.852085 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -5.040 tors. eta vs tors. theta energy: -2.762 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: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -383.175189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.175189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.175189 (E_RNA) where: Base-Base interactions energy: -261.195 where: short stacking energy: -119.891 Base-Backbone interact. energy: -0.973 local terms energy: -121.006974 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -383.910228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.910228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.910228 (E_RNA) where: Base-Base interactions energy: -264.620 where: short stacking energy: -111.147 Base-Backbone interact. energy: -0.462 local terms energy: -118.828377 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -30.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -349.730285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.730285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.730285 (E_RNA) where: Base-Base interactions energy: -244.878 where: short stacking energy: -97.370 Base-Backbone interact. energy: -0.492 local terms energy: -104.360255 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -24.043 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: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -351.523031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.523031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.523031 (E_RNA) where: Base-Base interactions energy: -231.603 where: short stacking energy: -107.265 Base-Backbone interact. energy: -0.169 local terms energy: -119.751097 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -31.697 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: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -300.886302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.886302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.886302 (E_RNA) where: Base-Base interactions energy: -197.361 where: short stacking energy: -91.322 Base-Backbone interact. energy: -0.022 local terms energy: -103.503299 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -26.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -335.037647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.037647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.037647 (E_RNA) where: Base-Base interactions energy: -227.690 where: short stacking energy: -98.449 Base-Backbone interact. energy: -0.175 local terms energy: -107.172802 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -27.624 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: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -305.195274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.195274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.195274 (E_RNA) where: Base-Base interactions energy: -199.868 where: short stacking energy: -87.588 Base-Backbone interact. energy: -0.369 local terms energy: -104.958687 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -29.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -285.772932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.772932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.772932 (E_RNA) where: Base-Base interactions energy: -189.555 where: short stacking energy: -73.825 Base-Backbone interact. energy: -0.053 local terms energy: -96.165220 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -17.377 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: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -261.630460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.630460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.630460 (E_RNA) where: Base-Base interactions energy: -167.700 where: short stacking energy: -66.767 Base-Backbone interact. energy: 1.318 local terms energy: -95.248232 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -5.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -123.719304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.719304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.719304 (E_RNA) where: Base-Base interactions energy: -61.138 where: short stacking energy: -52.024 Base-Backbone interact. energy: -0.236 local terms energy: -62.345298 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -10.083 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -8.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -374.601871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.601871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.601871 (E_RNA) where: Base-Base interactions energy: -251.957 where: short stacking energy: -116.575 Base-Backbone interact. energy: -0.078 local terms energy: -122.566828 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -33.432 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: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -374.746956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.746956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.746956 (E_RNA) where: Base-Base interactions energy: -261.165 where: short stacking energy: -112.491 Base-Backbone interact. energy: -0.024 local terms energy: -113.558181 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -28.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -384.912513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.912513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.912513 (E_RNA) where: Base-Base interactions energy: -266.364 where: short stacking energy: -102.745 Base-Backbone interact. energy: -1.705 local terms energy: -116.844261 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -32.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -314.094370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.094370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.094370 (E_RNA) where: Base-Base interactions energy: -208.874 where: short stacking energy: -98.275 Base-Backbone interact. energy: -0.765 local terms energy: -104.455507 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -28.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -356.726212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.726212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.726212 (E_RNA) where: Base-Base interactions energy: -233.951 where: short stacking energy: -104.792 Base-Backbone interact. energy: -0.207 local terms energy: -122.568093 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -338.729457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.729457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.729457 (E_RNA) where: Base-Base interactions energy: -235.540 where: short stacking energy: -101.359 Base-Backbone interact. energy: 0.066 local terms energy: -103.255467 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -21.170 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: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -281.341607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.341607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.341607 (E_RNA) where: Base-Base interactions energy: -182.877 where: short stacking energy: -73.697 Base-Backbone interact. energy: -0.160 local terms energy: -98.303721 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -14.789 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: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -314.371542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.371542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.371542 (E_RNA) where: Base-Base interactions energy: -213.282 where: short stacking energy: -82.921 Base-Backbone interact. energy: -0.502 local terms energy: -100.587094 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -13.105 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: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -269.555227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.555227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.555227 (E_RNA) where: Base-Base interactions energy: -176.310 where: short stacking energy: -82.127 Base-Backbone interact. energy: -0.226 local terms energy: -93.018831 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -23.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -110.804482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.804482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.804482 (E_RNA) where: Base-Base interactions energy: -44.505 where: short stacking energy: -35.183 Base-Backbone interact. energy: 0.017 local terms energy: -66.316184 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -1.845 tors. eta vs tors. theta energy: 1.336 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: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -375.573463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.573463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.573463 (E_RNA) where: Base-Base interactions energy: -249.204 where: short stacking energy: -100.707 Base-Backbone interact. energy: -4.935 local terms energy: -121.434454 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -23.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -374.519283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.519283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.519283 (E_RNA) where: Base-Base interactions energy: -249.803 where: short stacking energy: -118.289 Base-Backbone interact. energy: -0.029 local terms energy: -124.687296 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -382.010876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.010876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.010876 (E_RNA) where: Base-Base interactions energy: -263.356 where: short stacking energy: -111.113 Base-Backbone interact. energy: -0.301 local terms energy: -118.353320 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -31.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -334.633909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.633909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.633909 (E_RNA) where: Base-Base interactions energy: -231.595 where: short stacking energy: -100.940 Base-Backbone interact. energy: -0.397 local terms energy: -102.641164 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -23.075 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: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -353.428140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.428140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.428140 (E_RNA) where: Base-Base interactions energy: -249.425 where: short stacking energy: -108.113 Base-Backbone interact. energy: -0.494 local terms energy: -103.508780 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -28.862 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: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -341.926055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.926055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.926055 (E_RNA) where: Base-Base interactions energy: -229.928 where: short stacking energy: -108.828 Base-Backbone interact. energy: 0.275 local terms energy: -112.272299 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -32.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -290.365654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.365654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.365654 (E_RNA) where: Base-Base interactions energy: -202.289 where: short stacking energy: -84.998 Base-Backbone interact. energy: -0.357 local terms energy: -87.719603 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -15.440 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: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -286.156219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.156219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.156219 (E_RNA) where: Base-Base interactions energy: -192.284 where: short stacking energy: -77.580 Base-Backbone interact. energy: -0.942 local terms energy: -92.931030 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -15.271 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: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -250.551765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.551765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.551765 (E_RNA) where: Base-Base interactions energy: -163.653 where: short stacking energy: -76.597 Base-Backbone interact. energy: -0.890 local terms energy: -86.008662 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -16.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -124.960472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.960472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.960472 (E_RNA) where: Base-Base interactions energy: -51.335 where: short stacking energy: -34.437 Base-Backbone interact. energy: 0.068 local terms energy: -73.693521 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: 0.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -382.894372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.894372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.894372 (E_RNA) where: Base-Base interactions energy: -264.125 where: short stacking energy: -107.998 Base-Backbone interact. energy: -1.446 local terms energy: -117.322878 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -28.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -386.958703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.958703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.958703 (E_RNA) where: Base-Base interactions energy: -263.540 where: short stacking energy: -114.552 Base-Backbone interact. energy: -0.612 local terms energy: -122.806833 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -32.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -373.374320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.374320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.374320 (E_RNA) where: Base-Base interactions energy: -249.137 where: short stacking energy: -113.557 Base-Backbone interact. energy: -0.325 local terms energy: -123.912205 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -31.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -357.956340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.956340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.956340 (E_RNA) where: Base-Base interactions energy: -245.574 where: short stacking energy: -106.921 Base-Backbone interact. energy: -1.030 local terms energy: -111.353066 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -25.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -327.708173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.708173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.708173 (E_RNA) where: Base-Base interactions energy: -222.581 where: short stacking energy: -96.896 Base-Backbone interact. energy: -0.436 local terms energy: -104.690968 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -22.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -354.662440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.662440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.662440 (E_RNA) where: Base-Base interactions energy: -237.276 where: short stacking energy: -111.484 Base-Backbone interact. energy: -0.094 local terms energy: -117.292325 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -33.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -312.241008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.241008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.241008 (E_RNA) where: Base-Base interactions energy: -209.307 where: short stacking energy: -93.701 Base-Backbone interact. energy: -0.287 local terms energy: -102.646507 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -24.460 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: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -271.860981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.860981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.860981 (E_RNA) where: Base-Base interactions energy: -175.371 where: short stacking energy: -79.085 Base-Backbone interact. energy: 0.557 local terms energy: -97.047140 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -18.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -262.565686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.565686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.565686 (E_RNA) where: Base-Base interactions energy: -173.383 where: short stacking energy: -70.715 Base-Backbone interact. energy: -0.055 local terms energy: -89.127308 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -17.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -129.718145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.718145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.718145 (E_RNA) where: Base-Base interactions energy: -61.168 where: short stacking energy: -32.444 Base-Backbone interact. energy: -0.712 local terms energy: -67.837882 where: bonds (distance) C4'-P energy: -10.691 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -0.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -392.024159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.024159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.024159 (E_RNA) where: Base-Base interactions energy: -280.502 where: short stacking energy: -115.198 Base-Backbone interact. energy: 0.695 local terms energy: -112.217374 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -24.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -382.260369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.260369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.260369 (E_RNA) where: Base-Base interactions energy: -259.967 where: short stacking energy: -104.109 Base-Backbone interact. energy: -1.312 local terms energy: -120.981974 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -25.967 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: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -354.954451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.954451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.954451 (E_RNA) where: Base-Base interactions energy: -246.188 where: short stacking energy: -101.352 Base-Backbone interact. energy: -1.420 local terms energy: -107.345939 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -27.549 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: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -352.017979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.017979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.017979 (E_RNA) where: Base-Base interactions energy: -245.552 where: short stacking energy: -115.991 Base-Backbone interact. energy: -1.407 local terms energy: -105.059113 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -30.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -342.588234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.588234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.588234 (E_RNA) where: Base-Base interactions energy: -237.162 where: short stacking energy: -101.566 Base-Backbone interact. energy: -1.191 local terms energy: -104.235279 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -23.371 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: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -345.244306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.244306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.244306 (E_RNA) where: Base-Base interactions energy: -234.948 where: short stacking energy: -112.138 Base-Backbone interact. energy: 0.454 local terms energy: -110.749848 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -28.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -310.565243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.565243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.565243 (E_RNA) where: Base-Base interactions energy: -202.099 where: short stacking energy: -86.092 Base-Backbone interact. energy: 0.440 local terms energy: -108.905954 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -17.356 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: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -293.651376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.651376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.651376 (E_RNA) where: Base-Base interactions energy: -199.811 where: short stacking energy: -89.838 Base-Backbone interact. energy: -0.192 local terms energy: -93.648533 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -13.092 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -21.279 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: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -266.368045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.368045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.368045 (E_RNA) where: Base-Base interactions energy: -170.819 where: short stacking energy: -68.339 Base-Backbone interact. energy: -0.488 local terms energy: -95.061710 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -19.635 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: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -129.752826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.752826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.752826 (E_RNA) where: Base-Base interactions energy: -49.538 where: short stacking energy: -38.816 Base-Backbone interact. energy: -0.412 local terms energy: -79.802582 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -6.623 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: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -388.712403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.712403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.712403 (E_RNA) where: Base-Base interactions energy: -266.439 where: short stacking energy: -110.202 Base-Backbone interact. energy: -0.233 local terms energy: -122.040486 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -25.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -383.680641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.680641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.680641 (E_RNA) where: Base-Base interactions energy: -272.003 where: short stacking energy: -104.998 Base-Backbone interact. energy: -0.542 local terms energy: -111.135521 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -27.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -365.453898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.453898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.453898 (E_RNA) where: Base-Base interactions energy: -257.322 where: short stacking energy: -105.878 Base-Backbone interact. energy: -0.518 local terms energy: -107.613567 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -30.749 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: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -340.753918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.753918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.753918 (E_RNA) where: Base-Base interactions energy: -230.135 where: short stacking energy: -94.327 Base-Backbone interact. energy: -0.683 local terms energy: -109.936391 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -19.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -353.981935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.981935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.981935 (E_RNA) where: Base-Base interactions energy: -236.949 where: short stacking energy: -108.113 Base-Backbone interact. energy: -0.734 local terms energy: -116.299722 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -32.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -342.285088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.285088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.285088 (E_RNA) where: Base-Base interactions energy: -234.809 where: short stacking energy: -97.712 Base-Backbone interact. energy: -0.032 local terms energy: -107.444028 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -23.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -295.606014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.606014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.606014 (E_RNA) where: Base-Base interactions energy: -188.376 where: short stacking energy: -78.767 Base-Backbone interact. energy: -0.157 local terms energy: -107.073559 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -20.044 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: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -317.564285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.564285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.564285 (E_RNA) where: Base-Base interactions energy: -212.515 where: short stacking energy: -98.237 Base-Backbone interact. energy: -0.035 local terms energy: -105.014523 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -24.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -276.710257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.710257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.710257 (E_RNA) where: Base-Base interactions energy: -184.539 where: short stacking energy: -83.333 Base-Backbone interact. energy: -0.980 local terms energy: -91.190816 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -19.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -132.635091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.635091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.635091 (E_RNA) where: Base-Base interactions energy: -67.945 where: short stacking energy: -25.785 Base-Backbone interact. energy: -0.366 local terms energy: -64.323425 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: 3.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -398.672272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.672272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.672272 (E_RNA) where: Base-Base interactions energy: -273.900 where: short stacking energy: -126.995 Base-Backbone interact. energy: 0.578 local terms energy: -125.350265 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -32.574 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: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -379.085554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.085554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.085554 (E_RNA) where: Base-Base interactions energy: -264.743 where: short stacking energy: -113.572 Base-Backbone interact. energy: -1.229 local terms energy: -113.113951 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -27.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -369.457756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.457756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.457756 (E_RNA) where: Base-Base interactions energy: -247.298 where: short stacking energy: -111.789 Base-Backbone interact. energy: -0.028 local terms energy: -122.132310 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -28.217 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: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -373.165371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.165371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.165371 (E_RNA) where: Base-Base interactions energy: -267.307 where: short stacking energy: -116.798 Base-Backbone interact. energy: -1.214 local terms energy: -104.644409 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -349.120122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.120122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.120122 (E_RNA) where: Base-Base interactions energy: -233.011 where: short stacking energy: -103.829 Base-Backbone interact. energy: -0.427 local terms energy: -115.681493 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -24.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -335.728152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.728152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.728152 (E_RNA) where: Base-Base interactions energy: -217.941 where: short stacking energy: -98.402 Base-Backbone interact. energy: -0.876 local terms energy: -116.911272 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -29.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -331.539110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.539110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.539110 (E_RNA) where: Base-Base interactions energy: -227.489 where: short stacking energy: -101.216 Base-Backbone interact. energy: -0.059 local terms energy: -103.990275 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -27.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -269.752542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.752542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.752542 (E_RNA) where: Base-Base interactions energy: -186.066 where: short stacking energy: -82.679 Base-Backbone interact. energy: 0.294 local terms energy: -83.980784 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -11.599 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -15.414 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: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -275.262343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.262343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.262343 (E_RNA) where: Base-Base interactions energy: -197.702 where: short stacking energy: -85.768 Base-Backbone interact. energy: 0.782 local terms energy: -78.341862 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -12.326 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -15.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -128.674833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.674833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.674833 (E_RNA) where: Base-Base interactions energy: -47.507 where: short stacking energy: -34.290 Base-Backbone interact. energy: 1.884 local terms energy: -83.052294 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -1.141 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: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -387.364962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.364962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.364962 (E_RNA) where: Base-Base interactions energy: -264.500 where: short stacking energy: -108.676 Base-Backbone interact. energy: -0.400 local terms energy: -122.464221 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -33.099 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: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -372.774924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.774924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.774924 (E_RNA) where: Base-Base interactions energy: -254.685 where: short stacking energy: -116.640 Base-Backbone interact. energy: -0.185 local terms energy: -117.905275 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -29.871 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: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -343.776986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.776986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.776986 (E_RNA) where: Base-Base interactions energy: -237.425 where: short stacking energy: -102.705 Base-Backbone interact. energy: -0.016 local terms energy: -106.335963 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -28.069 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: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -363.616737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.616737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.616737 (E_RNA) where: Base-Base interactions energy: -242.465 where: short stacking energy: -102.403 Base-Backbone interact. energy: -0.212 local terms energy: -120.939313 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -23.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -336.019404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.019404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.019404 (E_RNA) where: Base-Base interactions energy: -226.837 where: short stacking energy: -97.308 Base-Backbone interact. energy: -0.210 local terms energy: -108.972357 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -17.519 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: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -339.640063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.640063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.640063 (E_RNA) where: Base-Base interactions energy: -235.418 where: short stacking energy: -110.893 Base-Backbone interact. energy: 1.447 local terms energy: -105.668443 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -31.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -312.210748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.210748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.210748 (E_RNA) where: Base-Base interactions energy: -215.833 where: short stacking energy: -90.266 Base-Backbone interact. energy: 0.376 local terms energy: -96.753497 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -19.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -294.512761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.512761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.512761 (E_RNA) where: Base-Base interactions energy: -204.825 where: short stacking energy: -88.555 Base-Backbone interact. energy: -0.256 local terms energy: -89.431720 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -19.766 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: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -276.814595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.814595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.814595 (E_RNA) where: Base-Base interactions energy: -185.742 where: short stacking energy: -77.924 Base-Backbone interact. energy: -0.881 local terms energy: -90.192381 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -15.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -152.169923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.169923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.169923 (E_RNA) where: Base-Base interactions energy: -75.232 where: short stacking energy: -47.392 Base-Backbone interact. energy: 5.503 local terms energy: -82.440867 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -7.524 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: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -403.229729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.229729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.229729 (E_RNA) where: Base-Base interactions energy: -274.515 where: short stacking energy: -117.822 Base-Backbone interact. energy: -0.666 local terms energy: -128.047973 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -33.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -370.763325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.763325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.763325 (E_RNA) where: Base-Base interactions energy: -246.046 where: short stacking energy: -113.769 Base-Backbone interact. energy: -0.288 local terms energy: -124.429834 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -29.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -360.956909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.956909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.956909 (E_RNA) where: Base-Base interactions energy: -246.968 where: short stacking energy: -119.007 Base-Backbone interact. energy: -0.312 local terms energy: -113.676570 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -33.429 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: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -369.357506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.357506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.357506 (E_RNA) where: Base-Base interactions energy: -270.040 where: short stacking energy: -107.147 Base-Backbone interact. energy: -0.457 local terms energy: -98.860725 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -16.670 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: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -354.563823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.563823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.563823 (E_RNA) where: Base-Base interactions energy: -238.241 where: short stacking energy: -113.418 Base-Backbone interact. energy: -0.154 local terms energy: -116.168799 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -31.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -315.564044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.564044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.564044 (E_RNA) where: Base-Base interactions energy: -211.413 where: short stacking energy: -91.450 Base-Backbone interact. energy: -0.174 local terms energy: -103.977201 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -20.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -312.152121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.152121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.152121 (E_RNA) where: Base-Base interactions energy: -199.726 where: short stacking energy: -91.766 Base-Backbone interact. energy: -0.084 local terms energy: -112.342764 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -26.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -294.579605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.579605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.579605 (E_RNA) where: Base-Base interactions energy: -196.126 where: short stacking energy: -79.533 Base-Backbone interact. energy: -0.064 local terms energy: -98.390115 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -23.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -276.957233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.957233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.957233 (E_RNA) where: Base-Base interactions energy: -178.151 where: short stacking energy: -68.008 Base-Backbone interact. energy: 1.439 local terms energy: -100.245441 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -20.687 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: 250 Temperature: 1.350000 Total energy: -137.287486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.287486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.287486 (E_RNA) where: Base-Base interactions energy: -65.804 where: short stacking energy: -37.988 Base-Backbone interact. energy: -0.159 local terms energy: -71.324538 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -6.547 tors. eta vs tors. theta energy: -1.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -399.287284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.287284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.287284 (E_RNA) where: Base-Base interactions energy: -280.488 where: short stacking energy: -117.018 Base-Backbone interact. energy: -0.035 local terms energy: -118.764300 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -32.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -376.361184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.361184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.361184 (E_RNA) where: Base-Base interactions energy: -254.444 where: short stacking energy: -127.981 Base-Backbone interact. energy: -0.068 local terms energy: -121.849260 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -36.082 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: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -355.595358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.595358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.595358 (E_RNA) where: Base-Base interactions energy: -240.498 where: short stacking energy: -107.198 Base-Backbone interact. energy: -0.051 local terms energy: -115.046078 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -25.350 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: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -368.894871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.894871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.894871 (E_RNA) where: Base-Base interactions energy: -263.458 where: short stacking energy: -106.169 Base-Backbone interact. energy: -0.193 local terms energy: -105.244347 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -20.839 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: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -355.793884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.793884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.793884 (E_RNA) where: Base-Base interactions energy: -236.889 where: short stacking energy: -114.166 Base-Backbone interact. energy: -0.632 local terms energy: -118.273605 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -31.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -316.829548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.829548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.829548 (E_RNA) where: Base-Base interactions energy: -223.492 where: short stacking energy: -90.648 Base-Backbone interact. energy: -0.098 local terms energy: -93.240136 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -19.223 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: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -300.379914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.379914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.379914 (E_RNA) where: Base-Base interactions energy: -208.853 where: short stacking energy: -89.133 Base-Backbone interact. energy: -0.417 local terms energy: -91.109473 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -18.050 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: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -311.817805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.817805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.817805 (E_RNA) where: Base-Base interactions energy: -197.827 where: short stacking energy: -79.903 Base-Backbone interact. energy: -0.157 local terms energy: -113.833562 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -25.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -259.270938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.270938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.270938 (E_RNA) where: Base-Base interactions energy: -162.410 where: short stacking energy: -72.652 Base-Backbone interact. energy: -0.011 local terms energy: -96.850306 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -17.000 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: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -114.816658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.816658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.816658 (E_RNA) where: Base-Base interactions energy: -46.381 where: short stacking energy: -46.381 Base-Backbone interact. energy: -0.181 local terms energy: -68.254441 where: bonds (distance) C4'-P energy: -10.671 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -5.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -386.416536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.416536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.416536 (E_RNA) where: Base-Base interactions energy: -258.214 where: short stacking energy: -131.763 Base-Backbone interact. energy: -0.004 local terms energy: -128.198462 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -36.872 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: 252 Temperature: 0.950000 Total energy: -392.394141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.394141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.394141 (E_RNA) where: Base-Base interactions energy: -260.825 where: short stacking energy: -121.155 Base-Backbone interact. energy: -0.482 local terms energy: -131.087687 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -34.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -374.865501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.865501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.865501 (E_RNA) where: Base-Base interactions energy: -261.157 where: short stacking energy: -114.276 Base-Backbone interact. energy: -1.336 local terms energy: -112.373266 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -32.888 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: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -376.653502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.653502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.653502 (E_RNA) where: Base-Base interactions energy: -262.998 where: short stacking energy: -111.674 Base-Backbone interact. energy: 1.026 local terms energy: -114.681124 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -27.383 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: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -341.508145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.508145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.508145 (E_RNA) where: Base-Base interactions energy: -231.449 where: short stacking energy: -110.301 Base-Backbone interact. energy: -0.590 local terms energy: -109.469230 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -30.360 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: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -347.112577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.112577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.112577 (E_RNA) where: Base-Base interactions energy: -231.073 where: short stacking energy: -88.602 Base-Backbone interact. energy: -0.043 local terms energy: -115.996732 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -16.115 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: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -325.343366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.343366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.343366 (E_RNA) where: Base-Base interactions energy: -230.058 where: short stacking energy: -102.965 Base-Backbone interact. energy: -0.005 local terms energy: -95.280517 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -23.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -281.955091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.955091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.955091 (E_RNA) where: Base-Base interactions energy: -189.145 where: short stacking energy: -76.593 Base-Backbone interact. energy: -0.415 local terms energy: -92.394319 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -15.434 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: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -235.244474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.244474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.244474 (E_RNA) where: Base-Base interactions energy: -159.931 where: short stacking energy: -72.521 Base-Backbone interact. energy: -0.345 local terms energy: -74.968070 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -16.849 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: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -137.940433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.940433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.940433 (E_RNA) where: Base-Base interactions energy: -67.280 where: short stacking energy: -45.656 Base-Backbone interact. energy: 1.348 local terms energy: -72.008597 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -4.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -372.877815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.877815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.877815 (E_RNA) where: Base-Base interactions energy: -254.095 where: short stacking energy: -109.676 Base-Backbone interact. energy: -0.428 local terms energy: -118.354866 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -30.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -371.927994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.927994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.927994 (E_RNA) where: Base-Base interactions energy: -261.119 where: short stacking energy: -106.710 Base-Backbone interact. energy: -0.361 local terms energy: -110.447784 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -27.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -378.823101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.823101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.823101 (E_RNA) where: Base-Base interactions energy: -257.383 where: short stacking energy: -116.082 Base-Backbone interact. energy: -1.549 local terms energy: -119.891304 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -32.420 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: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -353.180586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.180586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.180586 (E_RNA) where: Base-Base interactions energy: -241.925 where: short stacking energy: -115.693 Base-Backbone interact. energy: -0.146 local terms energy: -111.109529 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -349.073670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.073670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.073670 (E_RNA) where: Base-Base interactions energy: -240.230 where: short stacking energy: -100.491 Base-Backbone interact. energy: -0.979 local terms energy: -107.864848 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -21.459 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: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -351.634316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.634316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.634316 (E_RNA) where: Base-Base interactions energy: -238.364 where: short stacking energy: -89.924 Base-Backbone interact. energy: -0.372 local terms energy: -112.897810 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -27.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -334.747936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.747936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.747936 (E_RNA) where: Base-Base interactions energy: -233.166 where: short stacking energy: -94.829 Base-Backbone interact. energy: -0.131 local terms energy: -101.451741 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -24.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -304.740050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.740050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.740050 (E_RNA) where: Base-Base interactions energy: -207.512 where: short stacking energy: -94.300 Base-Backbone interact. energy: -0.266 local terms energy: -96.961993 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -25.633 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: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -256.734708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.734708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.734708 (E_RNA) where: Base-Base interactions energy: -163.352 where: short stacking energy: -84.639 Base-Backbone interact. energy: -0.079 local terms energy: -93.303952 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -19.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -123.632330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.632330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.632330 (E_RNA) where: Base-Base interactions energy: -42.015 where: short stacking energy: -37.630 Base-Backbone interact. energy: 1.894 local terms energy: -83.510536 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -14.056 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: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -367.746252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.746252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.746252 (E_RNA) where: Base-Base interactions energy: -251.608 where: short stacking energy: -100.300 Base-Backbone interact. energy: 0.674 local terms energy: -116.812267 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -24.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -373.926917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.926917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.926917 (E_RNA) where: Base-Base interactions energy: -245.705 where: short stacking energy: -120.852 Base-Backbone interact. energy: -0.334 local terms energy: -127.886965 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -370.916583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.916583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.916583 (E_RNA) where: Base-Base interactions energy: -255.395 where: short stacking energy: -127.791 Base-Backbone interact. energy: 2.469 local terms energy: -117.991381 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -35.386 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: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -346.431230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.431230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.431230 (E_RNA) where: Base-Base interactions energy: -238.083 where: short stacking energy: -102.182 Base-Backbone interact. energy: -0.084 local terms energy: -108.264525 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -22.573 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: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -350.350073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.350073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.350073 (E_RNA) where: Base-Base interactions energy: -231.933 where: short stacking energy: -109.699 Base-Backbone interact. energy: 0.261 local terms energy: -118.677766 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -33.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -330.468607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.468607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.468607 (E_RNA) where: Base-Base interactions energy: -218.082 where: short stacking energy: -87.762 Base-Backbone interact. energy: 1.042 local terms energy: -113.428340 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -20.154 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: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -331.923567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.923567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.923567 (E_RNA) where: Base-Base interactions energy: -233.163 where: short stacking energy: -99.159 Base-Backbone interact. energy: 0.118 local terms energy: -98.879140 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -23.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -281.907001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.907001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.907001 (E_RNA) where: Base-Base interactions energy: -176.302 where: short stacking energy: -92.573 Base-Backbone interact. energy: -1.203 local terms energy: -104.402209 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -25.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -279.497603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.497603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.497603 (E_RNA) where: Base-Base interactions energy: -183.522 where: short stacking energy: -84.770 Base-Backbone interact. energy: -0.562 local terms energy: -95.413712 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -19.947 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: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -110.232753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.232753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.232753 (E_RNA) where: Base-Base interactions energy: -39.110 where: short stacking energy: -35.665 Base-Backbone interact. energy: 0.405 local terms energy: -71.526802 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -12.465 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: 1.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -374.122423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.122423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.122423 (E_RNA) where: Base-Base interactions energy: -264.311 where: short stacking energy: -105.157 Base-Backbone interact. energy: -0.368 local terms energy: -109.443230 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -28.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -370.331504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.331504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.331504 (E_RNA) where: Base-Base interactions energy: -250.310 where: short stacking energy: -118.062 Base-Backbone interact. energy: -0.267 local terms energy: -119.753925 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -32.166 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: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -363.013863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.013863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.013863 (E_RNA) where: Base-Base interactions energy: -256.965 where: short stacking energy: -115.811 Base-Backbone interact. energy: -0.018 local terms energy: -106.031010 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -29.480 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: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -359.052763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.052763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.052763 (E_RNA) where: Base-Base interactions energy: -240.865 where: short stacking energy: -109.266 Base-Backbone interact. energy: -0.005 local terms energy: -118.182626 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -33.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -336.137420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.137420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.137420 (E_RNA) where: Base-Base interactions energy: -233.298 where: short stacking energy: -103.089 Base-Backbone interact. energy: -0.370 local terms energy: -102.469095 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -21.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -347.857664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.857664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.857664 (E_RNA) where: Base-Base interactions energy: -234.428 where: short stacking energy: -100.854 Base-Backbone interact. energy: 1.723 local terms energy: -115.153307 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -26.784 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: 255 Temperature: 1.200000 Total energy: -321.454389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.454389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.454389 (E_RNA) where: Base-Base interactions energy: -219.477 where: short stacking energy: -88.009 Base-Backbone interact. energy: -1.268 local terms energy: -100.710247 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -19.292 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: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -283.802680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.802680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.802680 (E_RNA) where: Base-Base interactions energy: -186.351 where: short stacking energy: -80.030 Base-Backbone interact. energy: -0.554 local terms energy: -96.897159 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -16.583 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: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -257.745023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.745023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.745023 (E_RNA) where: Base-Base interactions energy: -163.465 where: short stacking energy: -75.074 Base-Backbone interact. energy: -0.459 local terms energy: -93.820081 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -17.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -112.894612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.894612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.894612 (E_RNA) where: Base-Base interactions energy: -43.032 where: short stacking energy: -36.739 Base-Backbone interact. energy: -0.279 local terms energy: -69.584096 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -11.638 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: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -393.051659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.051659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.051659 (E_RNA) where: Base-Base interactions energy: -273.956 where: short stacking energy: -114.029 Base-Backbone interact. energy: -0.380 local terms energy: -118.715592 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -33.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -369.664134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.664134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.664134 (E_RNA) where: Base-Base interactions energy: -245.812 where: short stacking energy: -109.515 Base-Backbone interact. energy: -0.730 local terms energy: -123.121760 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -370.910259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.910259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.910259 (E_RNA) where: Base-Base interactions energy: -262.491 where: short stacking energy: -118.543 Base-Backbone interact. energy: -0.150 local terms energy: -108.269620 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -358.626643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.626643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.626643 (E_RNA) where: Base-Base interactions energy: -245.341 where: short stacking energy: -113.917 Base-Backbone interact. energy: -0.235 local terms energy: -113.051163 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -28.163 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: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -341.327009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.327009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.327009 (E_RNA) where: Base-Base interactions energy: -230.808 where: short stacking energy: -94.500 Base-Backbone interact. energy: -1.027 local terms energy: -109.492350 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -24.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -319.217979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.217979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.217979 (E_RNA) where: Base-Base interactions energy: -216.482 where: short stacking energy: -89.766 Base-Backbone interact. energy: -0.082 local terms energy: -102.653808 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -25.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -326.568863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.568863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.568863 (E_RNA) where: Base-Base interactions energy: -228.909 where: short stacking energy: -88.347 Base-Backbone interact. energy: -1.697 local terms energy: -95.962500 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -22.881 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: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -255.097043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.097043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.097043 (E_RNA) where: Base-Base interactions energy: -160.794 where: short stacking energy: -70.716 Base-Backbone interact. energy: -0.351 local terms energy: -93.951928 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -21.469 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: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -276.124924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.124924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.124924 (E_RNA) where: Base-Base interactions energy: -187.864 where: short stacking energy: -83.232 Base-Backbone interact. energy: -0.708 local terms energy: -87.552845 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: -14.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -113.634639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.634639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.634639 (E_RNA) where: Base-Base interactions energy: -34.024 where: short stacking energy: -33.847 Base-Backbone interact. energy: -0.186 local terms energy: -79.425361 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -11.220 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: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -391.051094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.051094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.051094 (E_RNA) where: Base-Base interactions energy: -265.820 where: short stacking energy: -113.852 Base-Backbone interact. energy: -0.288 local terms energy: -124.943830 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -32.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -377.416494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.416494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.416494 (E_RNA) where: Base-Base interactions energy: -255.494 where: short stacking energy: -130.102 Base-Backbone interact. energy: -0.340 local terms energy: -121.583465 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -34.646 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: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -364.419061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.419061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.419061 (E_RNA) where: Base-Base interactions energy: -244.975 where: short stacking energy: -119.434 Base-Backbone interact. energy: -0.212 local terms energy: -119.231963 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -351.526786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.526786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.526786 (E_RNA) where: Base-Base interactions energy: -233.841 where: short stacking energy: -108.358 Base-Backbone interact. energy: -0.320 local terms energy: -117.365117 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -29.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -346.962427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.962427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.962427 (E_RNA) where: Base-Base interactions energy: -238.755 where: short stacking energy: -107.961 Base-Backbone interact. energy: -0.216 local terms energy: -107.991728 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -29.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -331.828754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.828754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.828754 (E_RNA) where: Base-Base interactions energy: -225.406 where: short stacking energy: -94.053 Base-Backbone interact. energy: -1.253 local terms energy: -105.169927 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -21.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -332.303366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.303366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.303366 (E_RNA) where: Base-Base interactions energy: -219.580 where: short stacking energy: -91.127 Base-Backbone interact. energy: -0.451 local terms energy: -112.272230 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -20.370 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: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -288.157265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.157265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.157265 (E_RNA) where: Base-Base interactions energy: -194.251 where: short stacking energy: -94.481 Base-Backbone interact. energy: -0.433 local terms energy: -93.473044 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -27.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -249.009957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.009957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.009957 (E_RNA) where: Base-Base interactions energy: -160.585 where: short stacking energy: -68.548 Base-Backbone interact. energy: 0.072 local terms energy: -88.496574 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -14.864 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: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -114.016732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.016732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.016732 (E_RNA) where: Base-Base interactions energy: -52.823 where: short stacking energy: -52.823 Base-Backbone interact. energy: 1.511 local terms energy: -62.704700 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -2.975 tors. eta vs tors. theta energy: -5.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -379.021532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.021532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.021532 (E_RNA) where: Base-Base interactions energy: -259.832 where: short stacking energy: -120.222 Base-Backbone interact. energy: -0.008 local terms energy: -119.180787 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -34.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -389.681043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.681043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.681043 (E_RNA) where: Base-Base interactions energy: -265.725 where: short stacking energy: -111.745 Base-Backbone interact. energy: -1.662 local terms energy: -122.294134 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -358.509584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.509584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.509584 (E_RNA) where: Base-Base interactions energy: -237.849 where: short stacking energy: -106.621 Base-Backbone interact. energy: -0.597 local terms energy: -120.063107 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -30.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -356.709670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.709670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.709670 (E_RNA) where: Base-Base interactions energy: -244.377 where: short stacking energy: -117.792 Base-Backbone interact. energy: -0.002 local terms energy: -112.330445 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -33.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -343.197121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.197121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.197121 (E_RNA) where: Base-Base interactions energy: -233.605 where: short stacking energy: -109.199 Base-Backbone interact. energy: -0.651 local terms energy: -108.941099 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -24.927 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: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -325.547644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.547644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.547644 (E_RNA) where: Base-Base interactions energy: -225.314 where: short stacking energy: -84.557 Base-Backbone interact. energy: -0.763 local terms energy: -99.469927 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -15.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -319.008534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.008534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.008534 (E_RNA) where: Base-Base interactions energy: -219.286 where: short stacking energy: -90.075 Base-Backbone interact. energy: -0.182 local terms energy: -99.540632 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -18.821 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: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -281.621959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.621959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.621959 (E_RNA) where: Base-Base interactions energy: -183.480 where: short stacking energy: -78.793 Base-Backbone interact. energy: 1.451 local terms energy: -99.592407 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -239.536734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.536734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.536734 (E_RNA) where: Base-Base interactions energy: -156.600 where: short stacking energy: -81.614 Base-Backbone interact. energy: 0.004 local terms energy: -82.940575 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -5.901 tors. eta vs tors. theta energy: -16.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -104.476898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.476898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.476898 (E_RNA) where: Base-Base interactions energy: -38.112 where: short stacking energy: -29.107 Base-Backbone interact. energy: -0.523 local terms energy: -65.842226 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: 8.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -387.169274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.169274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.169274 (E_RNA) where: Base-Base interactions energy: -256.318 where: short stacking energy: -122.538 Base-Backbone interact. energy: -0.085 local terms energy: -130.766456 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -35.694 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: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -371.264397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.264397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.264397 (E_RNA) where: Base-Base interactions energy: -249.299 where: short stacking energy: -117.676 Base-Backbone interact. energy: -0.283 local terms energy: -121.681761 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -33.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -378.527429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.527429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.527429 (E_RNA) where: Base-Base interactions energy: -258.097 where: short stacking energy: -107.407 Base-Backbone interact. energy: -0.511 local terms energy: -119.919804 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -31.297 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: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -374.969093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.969093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.969093 (E_RNA) where: Base-Base interactions energy: -254.166 where: short stacking energy: -125.806 Base-Backbone interact. energy: -0.340 local terms energy: -120.463142 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -35.573 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: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -337.674416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.674416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.674416 (E_RNA) where: Base-Base interactions energy: -230.649 where: short stacking energy: -98.883 Base-Backbone interact. energy: 0.068 local terms energy: -107.093676 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -14.870 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: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -327.042985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.042985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.042985 (E_RNA) where: Base-Base interactions energy: -229.785 where: short stacking energy: -98.947 Base-Backbone interact. energy: -0.037 local terms energy: -97.220936 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -22.599 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: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -300.886193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.886193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.886193 (E_RNA) where: Base-Base interactions energy: -213.510 where: short stacking energy: -86.003 Base-Backbone interact. energy: -0.329 local terms energy: -87.046677 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -12.997 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: 259 Temperature: 1.250000 Total energy: -276.103561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.103561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.103561 (E_RNA) where: Base-Base interactions energy: -189.609 where: short stacking energy: -82.949 Base-Backbone interact. energy: -0.188 local terms energy: -86.306841 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -18.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -251.084922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.084922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.084922 (E_RNA) where: Base-Base interactions energy: -162.919 where: short stacking energy: -80.521 Base-Backbone interact. energy: -0.065 local terms energy: -88.100305 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -19.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -122.335928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.335928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.335928 (E_RNA) where: Base-Base interactions energy: -62.514 where: short stacking energy: -31.609 Base-Backbone interact. energy: -0.758 local terms energy: -59.063829 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -4.878 tors. eta vs tors. theta energy: 3.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -377.729542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.729542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.729542 (E_RNA) where: Base-Base interactions energy: -258.720 where: short stacking energy: -109.727 Base-Backbone interact. energy: -0.537 local terms energy: -118.473063 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -32.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -374.380368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.380368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.380368 (E_RNA) where: Base-Base interactions energy: -243.011 where: short stacking energy: -118.798 Base-Backbone interact. energy: 1.104 local terms energy: -132.473848 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -374.011247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.011247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.011247 (E_RNA) where: Base-Base interactions energy: -255.940 where: short stacking energy: -102.322 Base-Backbone interact. energy: -0.358 local terms energy: -117.713736 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -30.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -349.441145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.441145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.441145 (E_RNA) where: Base-Base interactions energy: -235.236 where: short stacking energy: -110.379 Base-Backbone interact. energy: -0.335 local terms energy: -113.870198 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -32.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -325.116454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.116454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.116454 (E_RNA) where: Base-Base interactions energy: -229.747 where: short stacking energy: -96.473 Base-Backbone interact. energy: -0.716 local terms energy: -94.653389 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -17.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -339.402615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.402615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.402615 (E_RNA) where: Base-Base interactions energy: -229.802 where: short stacking energy: -100.463 Base-Backbone interact. energy: -0.074 local terms energy: -109.526549 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -25.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -286.360379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.360379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.360379 (E_RNA) where: Base-Base interactions energy: -189.904 where: short stacking energy: -85.756 Base-Backbone interact. energy: -0.374 local terms energy: -96.082585 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -22.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -303.679011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.679011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.679011 (E_RNA) where: Base-Base interactions energy: -197.676 where: short stacking energy: -80.307 Base-Backbone interact. energy: 0.127 local terms energy: -106.130836 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -12.802 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: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -254.691265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.691265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.691265 (E_RNA) where: Base-Base interactions energy: -173.245 where: short stacking energy: -75.119 Base-Backbone interact. energy: -1.195 local terms energy: -80.251295 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -10.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -110.453748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.453748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.453748 (E_RNA) where: Base-Base interactions energy: -40.024 where: short stacking energy: -33.211 Base-Backbone interact. energy: 0.505 local terms energy: -70.935605 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -1.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -388.144904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.144904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.144904 (E_RNA) where: Base-Base interactions energy: -264.194 where: short stacking energy: -129.877 Base-Backbone interact. energy: -1.031 local terms energy: -122.919204 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -39.779 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: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -382.211426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.211426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.211426 (E_RNA) where: Base-Base interactions energy: -259.029 where: short stacking energy: -105.977 Base-Backbone interact. energy: -0.673 local terms energy: -122.508844 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -32.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -367.851302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.851302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.851302 (E_RNA) where: Base-Base interactions energy: -244.617 where: short stacking energy: -110.336 Base-Backbone interact. energy: -0.963 local terms energy: -122.271066 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -32.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -365.290726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.290726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.290726 (E_RNA) where: Base-Base interactions energy: -248.548 where: short stacking energy: -115.974 Base-Backbone interact. energy: -0.069 local terms energy: -116.673536 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -32.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -342.851103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.851103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.851103 (E_RNA) where: Base-Base interactions energy: -240.278 where: short stacking energy: -109.723 Base-Backbone interact. energy: -0.078 local terms energy: -102.495073 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -25.734 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: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -308.603450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.603450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.603450 (E_RNA) where: Base-Base interactions energy: -217.658 where: short stacking energy: -95.254 Base-Backbone interact. energy: -0.685 local terms energy: -90.260503 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -20.831 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: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -293.596361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.596361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.596361 (E_RNA) where: Base-Base interactions energy: -191.822 where: short stacking energy: -90.218 Base-Backbone interact. energy: -0.244 local terms energy: -101.529925 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -24.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -291.875649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.875649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.875649 (E_RNA) where: Base-Base interactions energy: -190.309 where: short stacking energy: -72.680 Base-Backbone interact. energy: 3.949 local terms energy: -105.515624 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -17.598 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: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -309.958928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.958928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.958928 (E_RNA) where: Base-Base interactions energy: -210.253 where: short stacking energy: -93.178 Base-Backbone interact. energy: -0.461 local terms energy: -99.245165 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -16.281 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: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -114.483459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.483459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.483459 (E_RNA) where: Base-Base interactions energy: -43.733 where: short stacking energy: -35.268 Base-Backbone interact. energy: -0.202 local terms energy: -70.548665 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -7.278 tors. eta vs tors. theta energy: -0.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -388.831408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.831408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.831408 (E_RNA) where: Base-Base interactions energy: -269.330 where: short stacking energy: -110.772 Base-Backbone interact. energy: -0.381 local terms energy: -119.119459 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -30.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -377.557283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.557283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.557283 (E_RNA) where: Base-Base interactions energy: -251.619 where: short stacking energy: -120.434 Base-Backbone interact. energy: -0.001 local terms energy: -125.937430 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -357.026881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.026881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.026881 (E_RNA) where: Base-Base interactions energy: -242.027 where: short stacking energy: -111.946 Base-Backbone interact. energy: -0.165 local terms energy: -114.835340 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -33.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -367.603806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.603806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.603806 (E_RNA) where: Base-Base interactions energy: -248.277 where: short stacking energy: -113.858 Base-Backbone interact. energy: -0.126 local terms energy: -119.200605 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -33.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -346.734968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.734968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.734968 (E_RNA) where: Base-Base interactions energy: -236.421 where: short stacking energy: -97.445 Base-Backbone interact. energy: -0.524 local terms energy: -109.790117 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -23.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -328.198506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.198506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.198506 (E_RNA) where: Base-Base interactions energy: -223.846 where: short stacking energy: -91.249 Base-Backbone interact. energy: -0.423 local terms energy: -103.929485 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -20.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -291.759372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.759372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.759372 (E_RNA) where: Base-Base interactions energy: -184.924 where: short stacking energy: -86.986 Base-Backbone interact. energy: -0.001 local terms energy: -106.834254 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -27.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -257.099418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.099418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.099418 (E_RNA) where: Base-Base interactions energy: -176.960 where: short stacking energy: -84.874 Base-Backbone interact. energy: -0.786 local terms energy: -79.353748 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -11.009 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -14.561 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: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -306.673431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.673431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.673431 (E_RNA) where: Base-Base interactions energy: -206.022 where: short stacking energy: -85.779 Base-Backbone interact. energy: -0.223 local terms energy: -100.428579 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -19.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -130.042795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.042795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.042795 (E_RNA) where: Base-Base interactions energy: -53.188 where: short stacking energy: -45.466 Base-Backbone interact. energy: -0.230 local terms energy: -76.624828 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -5.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -410.669915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.669915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.669915 (E_RNA) where: Base-Base interactions energy: -288.306 where: short stacking energy: -111.329 Base-Backbone interact. energy: -0.969 local terms energy: -121.394498 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -26.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -372.219216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.219216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.219216 (E_RNA) where: Base-Base interactions energy: -251.941 where: short stacking energy: -122.567 Base-Backbone interact. energy: 1.955 local terms energy: -122.233330 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -32.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -371.967204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.967204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.967204 (E_RNA) where: Base-Base interactions energy: -248.557 where: short stacking energy: -118.912 Base-Backbone interact. energy: -0.432 local terms energy: -122.977782 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -358.737323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.737323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.737323 (E_RNA) where: Base-Base interactions energy: -242.271 where: short stacking energy: -108.650 Base-Backbone interact. energy: -0.004 local terms energy: -116.462580 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -29.744 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: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -342.950018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.950018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.950018 (E_RNA) where: Base-Base interactions energy: -233.776 where: short stacking energy: -100.284 Base-Backbone interact. energy: -0.761 local terms energy: -108.412997 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -24.286 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: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -326.570997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.570997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.570997 (E_RNA) where: Base-Base interactions energy: -221.826 where: short stacking energy: -98.340 Base-Backbone interact. energy: 0.310 local terms energy: -105.054340 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -27.733 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: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -303.968060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.968060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.968060 (E_RNA) where: Base-Base interactions energy: -219.821 where: short stacking energy: -84.980 Base-Backbone interact. energy: -1.937 local terms energy: -82.210057 where: bonds (distance) C4'-P energy: -7.971 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -16.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -288.836879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.836879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.836879 (E_RNA) where: Base-Base interactions energy: -200.966 where: short stacking energy: -80.156 Base-Backbone interact. energy: -0.605 local terms energy: -87.265621 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -13.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -267.209531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.209531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.209531 (E_RNA) where: Base-Base interactions energy: -185.105 where: short stacking energy: -71.138 Base-Backbone interact. energy: -0.456 local terms energy: -81.648678 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -5.635 tors. eta vs tors. theta energy: -14.857 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: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -108.091638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.091638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.091638 (E_RNA) where: Base-Base interactions energy: -47.164 where: short stacking energy: -40.603 Base-Backbone interact. energy: -0.302 local terms energy: -60.626328 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -3.731 tors. eta vs tors. theta energy: 1.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -387.762977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.762977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.762977 (E_RNA) where: Base-Base interactions energy: -268.394 where: short stacking energy: -101.864 Base-Backbone interact. energy: -0.861 local terms energy: -118.507965 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -26.917 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: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -373.529682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.529682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.529682 (E_RNA) where: Base-Base interactions energy: -248.210 where: short stacking energy: -113.418 Base-Backbone interact. energy: -0.226 local terms energy: -125.094183 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -34.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -352.447737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.447737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.447737 (E_RNA) where: Base-Base interactions energy: -235.654 where: short stacking energy: -112.424 Base-Backbone interact. energy: -0.109 local terms energy: -116.684263 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -30.520 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: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -367.878269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.878269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.878269 (E_RNA) where: Base-Base interactions energy: -249.963 where: short stacking energy: -114.814 Base-Backbone interact. energy: -0.971 local terms energy: -116.944188 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -33.255 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: 264 Temperature: 1.100000 Total energy: -330.951448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.951448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.951448 (E_RNA) where: Base-Base interactions energy: -215.475 where: short stacking energy: -100.970 Base-Backbone interact. energy: -0.037 local terms energy: -115.439380 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -29.350 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: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -343.037701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.037701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.037701 (E_RNA) where: Base-Base interactions energy: -238.735 where: short stacking energy: -104.236 Base-Backbone interact. energy: -0.596 local terms energy: -103.706414 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -26.624 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: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -299.244519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.244519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.244519 (E_RNA) where: Base-Base interactions energy: -207.996 where: short stacking energy: -78.573 Base-Backbone interact. energy: -0.138 local terms energy: -91.109932 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -19.255 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: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -286.031802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.031802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.031802 (E_RNA) where: Base-Base interactions energy: -199.827 where: short stacking energy: -76.974 Base-Backbone interact. energy: -0.078 local terms energy: -86.126216 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -17.360 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: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -254.916548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.916548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.916548 (E_RNA) where: Base-Base interactions energy: -158.322 where: short stacking energy: -65.916 Base-Backbone interact. energy: -0.270 local terms energy: -96.325143 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -19.598 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: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -161.727527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.727527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.727527 (E_RNA) where: Base-Base interactions energy: -90.263 where: short stacking energy: -45.864 Base-Backbone interact. energy: -1.122 local terms energy: -70.342026 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -3.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -401.346935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.346935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.346935 (E_RNA) where: Base-Base interactions energy: -275.400 where: short stacking energy: -113.500 Base-Backbone interact. energy: -1.005 local terms energy: -124.941446 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -32.018 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: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -376.036630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.036630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.036630 (E_RNA) where: Base-Base interactions energy: -248.369 where: short stacking energy: -117.833 Base-Backbone interact. energy: -0.090 local terms energy: -127.577690 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -371.705824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.705824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.705824 (E_RNA) where: Base-Base interactions energy: -244.826 where: short stacking energy: -108.780 Base-Backbone interact. energy: -0.346 local terms energy: -126.533104 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -28.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -351.471585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.471585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.471585 (E_RNA) where: Base-Base interactions energy: -238.298 where: short stacking energy: -114.713 Base-Backbone interact. energy: -0.083 local terms energy: -113.090946 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -33.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -332.079215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.079215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.079215 (E_RNA) where: Base-Base interactions energy: -214.914 where: short stacking energy: -107.552 Base-Backbone interact. energy: -0.647 local terms energy: -116.517904 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -33.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -348.975757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.975757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.975757 (E_RNA) where: Base-Base interactions energy: -247.527 where: short stacking energy: -99.385 Base-Backbone interact. energy: -0.378 local terms energy: -101.071068 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -27.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -301.985923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.985923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.985923 (E_RNA) where: Base-Base interactions energy: -204.266 where: short stacking energy: -83.995 Base-Backbone interact. energy: -0.882 local terms energy: -96.837727 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -19.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -282.701483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.701483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.701483 (E_RNA) where: Base-Base interactions energy: -191.509 where: short stacking energy: -82.640 Base-Backbone interact. energy: -0.045 local terms energy: -91.147861 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -18.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -299.211519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.211519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.211519 (E_RNA) where: Base-Base interactions energy: -207.303 where: short stacking energy: -88.826 Base-Backbone interact. energy: -0.138 local terms energy: -91.770646 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -10.418 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: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -182.211722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.211722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.211722 (E_RNA) where: Base-Base interactions energy: -100.914 where: short stacking energy: -50.498 Base-Backbone interact. energy: -0.781 local terms energy: -80.516897 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -8.052 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: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -396.025404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.025404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.025404 (E_RNA) where: Base-Base interactions energy: -275.951 where: short stacking energy: -111.901 Base-Backbone interact. energy: -0.529 local terms energy: -119.545806 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -33.214 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: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -368.315471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.315471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.315471 (E_RNA) where: Base-Base interactions energy: -253.148 where: short stacking energy: -103.722 Base-Backbone interact. energy: -0.540 local terms energy: -114.626808 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -374.657323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.657323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.657323 (E_RNA) where: Base-Base interactions energy: -254.207 where: short stacking energy: -118.462 Base-Backbone interact. energy: -0.518 local terms energy: -119.932561 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -346.582568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.582568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.582568 (E_RNA) where: Base-Base interactions energy: -235.773 where: short stacking energy: -97.605 Base-Backbone interact. energy: -0.360 local terms energy: -110.449091 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -22.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -339.522168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.522168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.522168 (E_RNA) where: Base-Base interactions energy: -228.824 where: short stacking energy: -90.949 Base-Backbone interact. energy: -1.482 local terms energy: -109.216186 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -21.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -303.943881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.943881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.943881 (E_RNA) where: Base-Base interactions energy: -197.152 where: short stacking energy: -82.496 Base-Backbone interact. energy: -0.157 local terms energy: -106.634191 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -20.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -295.296489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.296489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.296489 (E_RNA) where: Base-Base interactions energy: -194.261 where: short stacking energy: -82.832 Base-Backbone interact. energy: -0.408 local terms energy: -100.628160 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -22.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -249.629036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.629036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.629036 (E_RNA) where: Base-Base interactions energy: -154.673 where: short stacking energy: -77.633 Base-Backbone interact. energy: 1.063 local terms energy: -96.019042 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -18.362 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: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -263.334368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.334368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.334368 (E_RNA) where: Base-Base interactions energy: -184.401 where: short stacking energy: -76.339 Base-Backbone interact. energy: -0.806 local terms energy: -78.127783 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -12.297 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -15.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -166.233519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.233519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.233519 (E_RNA) where: Base-Base interactions energy: -95.210 where: short stacking energy: -45.611 Base-Backbone interact. energy: -0.236 local terms energy: -70.787575 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -10.260 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: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -404.177918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.177918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.177918 (E_RNA) where: Base-Base interactions energy: -274.711 where: short stacking energy: -114.420 Base-Backbone interact. energy: -1.293 local terms energy: -128.173864 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -372.383782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.383782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.383782 (E_RNA) where: Base-Base interactions energy: -253.997 where: short stacking energy: -113.959 Base-Backbone interact. energy: -0.283 local terms energy: -118.103776 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -29.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -367.814159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.814159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.814159 (E_RNA) where: Base-Base interactions energy: -253.413 where: short stacking energy: -106.151 Base-Backbone interact. energy: -0.106 local terms energy: -114.294984 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -27.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -347.027231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.027231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.027231 (E_RNA) where: Base-Base interactions energy: -236.083 where: short stacking energy: -98.256 Base-Backbone interact. energy: -0.218 local terms energy: -110.726827 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -22.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -355.075088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.075088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.075088 (E_RNA) where: Base-Base interactions energy: -242.879 where: short stacking energy: -109.988 Base-Backbone interact. energy: -0.060 local terms energy: -112.135528 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -33.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -286.168718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.168718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.168718 (E_RNA) where: Base-Base interactions energy: -190.446 where: short stacking energy: -75.742 Base-Backbone interact. energy: -0.540 local terms energy: -95.182885 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -17.150 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: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -303.384975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.384975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.384975 (E_RNA) where: Base-Base interactions energy: -199.217 where: short stacking energy: -83.225 Base-Backbone interact. energy: -0.156 local terms energy: -104.012562 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -21.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -286.503727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.503727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.503727 (E_RNA) where: Base-Base interactions energy: -196.892 where: short stacking energy: -83.648 Base-Backbone interact. energy: -0.353 local terms energy: -89.258908 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -7.354 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: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -282.292846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.292846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.292846 (E_RNA) where: Base-Base interactions energy: -195.654 where: short stacking energy: -84.987 Base-Backbone interact. energy: -0.249 local terms energy: -86.389772 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: -23.285 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: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -137.072380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.072380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.072380 (E_RNA) where: Base-Base interactions energy: -60.915 where: short stacking energy: -54.344 Base-Backbone interact. energy: 0.281 local terms energy: -76.437755 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -4.962 tors. eta vs tors. theta energy: -7.880 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: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -389.291006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.291006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.291006 (E_RNA) where: Base-Base interactions energy: -263.814 where: short stacking energy: -126.570 Base-Backbone interact. energy: -0.007 local terms energy: -125.470601 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -388.742310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.742310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.742310 (E_RNA) where: Base-Base interactions energy: -269.212 where: short stacking energy: -111.682 Base-Backbone interact. energy: -0.663 local terms energy: -118.867127 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -31.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -362.556839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.556839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.556839 (E_RNA) where: Base-Base interactions energy: -244.141 where: short stacking energy: -109.019 Base-Backbone interact. energy: -0.139 local terms energy: -118.275984 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -27.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -342.141599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.141599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.141599 (E_RNA) where: Base-Base interactions energy: -231.959 where: short stacking energy: -99.014 Base-Backbone interact. energy: -0.119 local terms energy: -110.063132 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -24.734 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: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -352.583098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.583098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.583098 (E_RNA) where: Base-Base interactions energy: -242.671 where: short stacking energy: -108.043 Base-Backbone interact. energy: -1.469 local terms energy: -108.442955 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -287.150052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.150052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.150052 (E_RNA) where: Base-Base interactions energy: -175.714 where: short stacking energy: -84.637 Base-Backbone interact. energy: -1.609 local terms energy: -109.827232 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -21.455 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: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -285.800303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.800303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.800303 (E_RNA) where: Base-Base interactions energy: -194.569 where: short stacking energy: -77.694 Base-Backbone interact. energy: -0.474 local terms energy: -90.756825 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -18.802 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: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -277.705608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.705608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.705608 (E_RNA) where: Base-Base interactions energy: -185.743 where: short stacking energy: -81.691 Base-Backbone interact. energy: -0.143 local terms energy: -91.819219 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -14.434 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: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -264.133756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.133756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.133756 (E_RNA) where: Base-Base interactions energy: -173.435 where: short stacking energy: -86.551 Base-Backbone interact. energy: 0.228 local terms energy: -90.926661 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -13.273 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -14.202 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: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -129.302929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.302929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.302929 (E_RNA) where: Base-Base interactions energy: -61.290 where: short stacking energy: -32.195 Base-Backbone interact. energy: 2.038 local terms energy: -70.050987 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: 0.342 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: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -377.348076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.348076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.348076 (E_RNA) where: Base-Base interactions energy: -256.860 where: short stacking energy: -124.628 Base-Backbone interact. energy: 0.596 local terms energy: -121.084250 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -30.546 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: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -385.660406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.660406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.660406 (E_RNA) where: Base-Base interactions energy: -261.669 where: short stacking energy: -108.203 Base-Backbone interact. energy: -0.668 local terms energy: -123.323547 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -30.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -364.763699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.763699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.763699 (E_RNA) where: Base-Base interactions energy: -249.505 where: short stacking energy: -102.539 Base-Backbone interact. energy: -0.144 local terms energy: -115.114900 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -29.027 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: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -359.398922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.398922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.398922 (E_RNA) where: Base-Base interactions energy: -232.649 where: short stacking energy: -114.523 Base-Backbone interact. energy: -0.208 local terms energy: -126.542435 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -349.945186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.945186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.945186 (E_RNA) where: Base-Base interactions energy: -247.550 where: short stacking energy: -108.821 Base-Backbone interact. energy: -0.527 local terms energy: -101.868336 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -22.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -296.847576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.847576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.847576 (E_RNA) where: Base-Base interactions energy: -207.481 where: short stacking energy: -82.267 Base-Backbone interact. energy: 0.395 local terms energy: -89.761659 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -14.857 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: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -289.811380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.811380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.811380 (E_RNA) where: Base-Base interactions energy: -196.800 where: short stacking energy: -91.724 Base-Backbone interact. energy: -0.437 local terms energy: -92.574241 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -18.756 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: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -283.181654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.181654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.181654 (E_RNA) where: Base-Base interactions energy: -181.804 where: short stacking energy: -82.448 Base-Backbone interact. energy: -1.031 local terms energy: -100.346471 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -18.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -241.240694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.240694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.240694 (E_RNA) where: Base-Base interactions energy: -145.404 where: short stacking energy: -66.314 Base-Backbone interact. energy: -0.521 local terms energy: -95.316220 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -11.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -147.231357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.231357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.231357 (E_RNA) where: Base-Base interactions energy: -80.572 where: short stacking energy: -50.380 Base-Backbone interact. energy: -0.965 local terms energy: -65.693871 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -3.678 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: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -393.494129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.494129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.494129 (E_RNA) where: Base-Base interactions energy: -267.264 where: short stacking energy: -113.447 Base-Backbone interact. energy: 0.068 local terms energy: -126.298037 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -32.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -371.868067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.868067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.868067 (E_RNA) where: Base-Base interactions energy: -253.083 where: short stacking energy: -107.754 Base-Backbone interact. energy: -0.337 local terms energy: -118.447586 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -27.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -361.602702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.602702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.602702 (E_RNA) where: Base-Base interactions energy: -241.137 where: short stacking energy: -118.378 Base-Backbone interact. energy: -0.627 local terms energy: -119.839053 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -34.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -353.623766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.623766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.623766 (E_RNA) where: Base-Base interactions energy: -244.969 where: short stacking energy: -105.880 Base-Backbone interact. energy: -0.023 local terms energy: -108.632084 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -27.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -322.942128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.942128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.942128 (E_RNA) where: Base-Base interactions energy: -214.672 where: short stacking energy: -96.289 Base-Backbone interact. energy: -0.184 local terms energy: -108.086286 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -28.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -343.845496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.845496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.845496 (E_RNA) where: Base-Base interactions energy: -239.552 where: short stacking energy: -105.905 Base-Backbone interact. energy: -1.031 local terms energy: -103.262195 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -24.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -279.742732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.742732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.742732 (E_RNA) where: Base-Base interactions energy: -194.645 where: short stacking energy: -82.677 Base-Backbone interact. energy: -0.302 local terms energy: -84.795695 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -11.141 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: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -297.247789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.247789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.247789 (E_RNA) where: Base-Base interactions energy: -198.523 where: short stacking energy: -97.808 Base-Backbone interact. energy: -1.142 local terms energy: -97.582646 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -25.369 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: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -256.428942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.428942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.428942 (E_RNA) where: Base-Base interactions energy: -174.278 where: short stacking energy: -81.142 Base-Backbone interact. energy: 1.099 local terms energy: -83.249541 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -17.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -136.347799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.347799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.347799 (E_RNA) where: Base-Base interactions energy: -63.208 where: short stacking energy: -46.428 Base-Backbone interact. energy: -0.384 local terms energy: -72.755746 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -6.293 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: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -396.293162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.293162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.293162 (E_RNA) where: Base-Base interactions energy: -277.274 where: short stacking energy: -115.180 Base-Backbone interact. energy: -0.474 local terms energy: -118.545022 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -30.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -374.497608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.497608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.497608 (E_RNA) where: Base-Base interactions energy: -249.108 where: short stacking energy: -115.190 Base-Backbone interact. energy: -0.991 local terms energy: -124.398597 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -31.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -381.257848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.257848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.257848 (E_RNA) where: Base-Base interactions energy: -263.551 where: short stacking energy: -112.428 Base-Backbone interact. energy: -0.695 local terms energy: -117.011863 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -30.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -356.724972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.724972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.724972 (E_RNA) where: Base-Base interactions energy: -237.264 where: short stacking energy: -107.003 Base-Backbone interact. energy: -0.391 local terms energy: -119.070091 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -33.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -308.042400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.042400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.042400 (E_RNA) where: Base-Base interactions energy: -203.721 where: short stacking energy: -96.553 Base-Backbone interact. energy: -0.662 local terms energy: -103.659864 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -22.353 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: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -354.927141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.927141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.927141 (E_RNA) where: Base-Base interactions energy: -240.930 where: short stacking energy: -102.901 Base-Backbone interact. energy: -0.151 local terms energy: -113.845746 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -24.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -265.206330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.206330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.206330 (E_RNA) where: Base-Base interactions energy: -172.813 where: short stacking energy: -76.711 Base-Backbone interact. energy: -0.368 local terms energy: -92.025839 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -17.230 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: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -266.520226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.520226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.520226 (E_RNA) where: Base-Base interactions energy: -172.285 where: short stacking energy: -78.686 Base-Backbone interact. energy: -0.477 local terms energy: -93.757825 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -20.624 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: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -270.327063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.327063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.327063 (E_RNA) where: Base-Base interactions energy: -184.245 where: short stacking energy: -85.513 Base-Backbone interact. energy: -0.274 local terms energy: -85.807491 where: bonds (distance) C4'-P energy: -9.033 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -20.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -119.419018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.419018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.419018 (E_RNA) where: Base-Base interactions energy: -47.639 where: short stacking energy: -46.641 Base-Backbone interact. energy: -0.524 local terms energy: -71.255391 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -11.685 flat angles P-C4'-P energy: -9.572 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: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -379.177789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.177789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.177789 (E_RNA) where: Base-Base interactions energy: -255.216 where: short stacking energy: -121.297 Base-Backbone interact. energy: -0.064 local terms energy: -123.897310 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -389.589075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.589075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.589075 (E_RNA) where: Base-Base interactions energy: -266.275 where: short stacking energy: -109.006 Base-Backbone interact. energy: -1.097 local terms energy: -122.216964 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -357.700277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.700277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.700277 (E_RNA) where: Base-Base interactions energy: -239.040 where: short stacking energy: -112.936 Base-Backbone interact. energy: 1.919 local terms energy: -120.579181 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -29.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -371.957825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.957825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.957825 (E_RNA) where: Base-Base interactions energy: -261.069 where: short stacking energy: -100.612 Base-Backbone interact. energy: -0.803 local terms energy: -110.085888 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -25.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -343.820694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.820694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.820694 (E_RNA) where: Base-Base interactions energy: -236.856 where: short stacking energy: -97.178 Base-Backbone interact. energy: 0.084 local terms energy: -107.049267 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -20.478 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: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -308.277442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.277442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.277442 (E_RNA) where: Base-Base interactions energy: -204.754 where: short stacking energy: -91.730 Base-Backbone interact. energy: -0.354 local terms energy: -103.169707 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -23.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -320.426730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.426730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.426730 (E_RNA) where: Base-Base interactions energy: -215.360 where: short stacking energy: -108.754 Base-Backbone interact. energy: -0.198 local terms energy: -104.868151 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -27.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -275.864686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.864686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.864686 (E_RNA) where: Base-Base interactions energy: -174.703 where: short stacking energy: -87.516 Base-Backbone interact. energy: -0.309 local terms energy: -100.853310 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -16.837 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: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -267.854035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.854035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.854035 (E_RNA) where: Base-Base interactions energy: -175.734 where: short stacking energy: -82.315 Base-Backbone interact. energy: -1.310 local terms energy: -90.809500 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -21.087 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: 272 Temperature: 1.350000 Total energy: -122.153233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.153233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.153233 (E_RNA) where: Base-Base interactions energy: -52.691 where: short stacking energy: -40.012 Base-Backbone interact. energy: 0.610 local terms energy: -70.072397 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: 0.346 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: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -379.102519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.102519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.102519 (E_RNA) where: Base-Base interactions energy: -255.287 where: short stacking energy: -119.848 Base-Backbone interact. energy: -0.239 local terms energy: -123.575754 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -33.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -376.358834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.358834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.358834 (E_RNA) where: Base-Base interactions energy: -249.532 where: short stacking energy: -127.289 Base-Backbone interact. energy: -0.039 local terms energy: -126.788233 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -36.133 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: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -374.372762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.372762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.372762 (E_RNA) where: Base-Base interactions energy: -254.710 where: short stacking energy: -107.595 Base-Backbone interact. energy: 0.808 local terms energy: -120.471161 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -27.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -359.845527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.845527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.845527 (E_RNA) where: Base-Base interactions energy: -258.118 where: short stacking energy: -104.225 Base-Backbone interact. energy: 1.281 local terms energy: -103.008777 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -23.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -348.880010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.880010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.880010 (E_RNA) where: Base-Base interactions energy: -241.832 where: short stacking energy: -93.382 Base-Backbone interact. energy: -0.101 local terms energy: -106.946582 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -25.869 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: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -323.583619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.583619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.583619 (E_RNA) where: Base-Base interactions energy: -218.506 where: short stacking energy: -100.570 Base-Backbone interact. energy: -0.184 local terms energy: -104.893621 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -29.417 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: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -286.566107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.566107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.566107 (E_RNA) where: Base-Base interactions energy: -192.954 where: short stacking energy: -86.133 Base-Backbone interact. energy: -0.514 local terms energy: -93.098170 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -16.252 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: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -284.780299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.780299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.780299 (E_RNA) where: Base-Base interactions energy: -191.759 where: short stacking energy: -83.988 Base-Backbone interact. energy: -0.393 local terms energy: -92.628149 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -18.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -242.997691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.997691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.997691 (E_RNA) where: Base-Base interactions energy: -152.956 where: short stacking energy: -69.945 Base-Backbone interact. energy: -1.644 local terms energy: -88.397428 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -13.192 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: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -114.064063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.064063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.064063 (E_RNA) where: Base-Base interactions energy: -46.501 where: short stacking energy: -46.501 Base-Backbone interact. energy: -0.072 local terms energy: -67.490650 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -11.381 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: -1.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -380.749622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.749622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.749622 (E_RNA) where: Base-Base interactions energy: -253.554 where: short stacking energy: -115.113 Base-Backbone interact. energy: -0.002 local terms energy: -127.193392 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -33.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -372.511200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.511200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.511200 (E_RNA) where: Base-Base interactions energy: -248.809 where: short stacking energy: -112.932 Base-Backbone interact. energy: -0.857 local terms energy: -122.844988 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -32.678 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: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -370.205780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.205780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.205780 (E_RNA) where: Base-Base interactions energy: -265.310 where: short stacking energy: -99.660 Base-Backbone interact. energy: -0.442 local terms energy: -104.454193 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -26.757 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: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -370.852686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.852686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.852686 (E_RNA) where: Base-Base interactions energy: -260.084 where: short stacking energy: -107.396 Base-Backbone interact. energy: 1.091 local terms energy: -111.859395 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -28.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -308.815806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.815806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.815806 (E_RNA) where: Base-Base interactions energy: -208.533 where: short stacking energy: -90.639 Base-Backbone interact. energy: -0.164 local terms energy: -100.119525 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -23.844 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: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -338.736286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.736286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.736286 (E_RNA) where: Base-Base interactions energy: -233.675 where: short stacking energy: -92.159 Base-Backbone interact. energy: 3.068 local terms energy: -108.129213 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -22.886 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: 274 Temperature: 1.200000 Total energy: -304.505706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.505706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.505706 (E_RNA) where: Base-Base interactions energy: -209.373 where: short stacking energy: -83.136 Base-Backbone interact. energy: -0.229 local terms energy: -94.903193 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -19.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -312.968375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.968375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.968375 (E_RNA) where: Base-Base interactions energy: -215.004 where: short stacking energy: -82.323 Base-Backbone interact. energy: -0.423 local terms energy: -97.541327 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -15.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -256.158903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.158903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.158903 (E_RNA) where: Base-Base interactions energy: -159.219 where: short stacking energy: -73.013 Base-Backbone interact. energy: -0.106 local terms energy: -96.834230 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -20.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -107.818391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.818391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.818391 (E_RNA) where: Base-Base interactions energy: -40.069 where: short stacking energy: -29.722 Base-Backbone interact. energy: -0.368 local terms energy: -67.381474 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: 2.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -375.402444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.402444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.402444 (E_RNA) where: Base-Base interactions energy: -255.559 where: short stacking energy: -121.226 Base-Backbone interact. energy: -0.014 local terms energy: -119.829196 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -379.117890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.117890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.117890 (E_RNA) where: Base-Base interactions energy: -257.945 where: short stacking energy: -103.210 Base-Backbone interact. energy: 1.106 local terms energy: -122.279179 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -24.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -377.809254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.809254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.809254 (E_RNA) where: Base-Base interactions energy: -253.656 where: short stacking energy: -122.415 Base-Backbone interact. energy: -0.016 local terms energy: -124.136861 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -33.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -354.384994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.384994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.384994 (E_RNA) where: Base-Base interactions energy: -241.000 where: short stacking energy: -111.527 Base-Backbone interact. energy: -0.008 local terms energy: -113.376585 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -28.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -298.921652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.921652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.921652 (E_RNA) where: Base-Base interactions energy: -193.518 where: short stacking energy: -95.506 Base-Backbone interact. energy: -0.011 local terms energy: -105.392831 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -27.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -359.694674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.694674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.694674 (E_RNA) where: Base-Base interactions energy: -245.949 where: short stacking energy: -110.708 Base-Backbone interact. energy: -0.518 local terms energy: -113.227942 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -29.280 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: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -286.043864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.043864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.043864 (E_RNA) where: Base-Base interactions energy: -179.709 where: short stacking energy: -74.776 Base-Backbone interact. energy: -1.155 local terms energy: -105.179672 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -21.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -300.853555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.853555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.853555 (E_RNA) where: Base-Base interactions energy: -202.645 where: short stacking energy: -71.290 Base-Backbone interact. energy: -1.409 local terms energy: -96.799309 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -11.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -244.942365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.942365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.942365 (E_RNA) where: Base-Base interactions energy: -144.830 where: short stacking energy: -65.618 Base-Backbone interact. energy: -1.382 local terms energy: -98.729830 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -14.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -116.828119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.828119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.828119 (E_RNA) where: Base-Base interactions energy: -58.454 where: short stacking energy: -53.396 Base-Backbone interact. energy: 1.113 local terms energy: -59.487151 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -6.241 tors. eta vs tors. theta energy: -3.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -393.454829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.454829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.454829 (E_RNA) where: Base-Base interactions energy: -261.995 where: short stacking energy: -114.432 Base-Backbone interact. energy: 0.579 local terms energy: -132.039048 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -374.882621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.882621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.882621 (E_RNA) where: Base-Base interactions energy: -251.707 where: short stacking energy: -107.131 Base-Backbone interact. energy: -0.058 local terms energy: -123.117616 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -31.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -362.926461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.926461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.926461 (E_RNA) where: Base-Base interactions energy: -242.647 where: short stacking energy: -109.950 Base-Backbone interact. energy: 0.038 local terms energy: -120.318016 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -29.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -362.650790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.650790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.650790 (E_RNA) where: Base-Base interactions energy: -243.874 where: short stacking energy: -120.102 Base-Backbone interact. energy: -0.593 local terms energy: -118.183362 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -38.206 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: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -348.062193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.062193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.062193 (E_RNA) where: Base-Base interactions energy: -236.524 where: short stacking energy: -105.258 Base-Backbone interact. energy: -0.822 local terms energy: -110.716529 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -27.879 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: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -294.336466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.336466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.336466 (E_RNA) where: Base-Base interactions energy: -190.058 where: short stacking energy: -76.123 Base-Backbone interact. energy: -0.193 local terms energy: -104.085514 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -21.438 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: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -301.460142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.460142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.460142 (E_RNA) where: Base-Base interactions energy: -207.870 where: short stacking energy: -81.815 Base-Backbone interact. energy: -0.171 local terms energy: -93.418458 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -16.966 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: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -269.717933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.717933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.717933 (E_RNA) where: Base-Base interactions energy: -173.415 where: short stacking energy: -78.258 Base-Backbone interact. energy: -0.157 local terms energy: -96.146565 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -16.250 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: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -258.059319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.059319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.059319 (E_RNA) where: Base-Base interactions energy: -163.064 where: short stacking energy: -69.934 Base-Backbone interact. energy: 0.104 local terms energy: -95.099825 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -17.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -136.491423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.491423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.491423 (E_RNA) where: Base-Base interactions energy: -53.900 where: short stacking energy: -52.765 Base-Backbone interact. energy: -0.302 local terms energy: -82.290000 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -13.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -405.155370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.155370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.155370 (E_RNA) where: Base-Base interactions energy: -284.913 where: short stacking energy: -118.887 Base-Backbone interact. energy: -0.472 local terms energy: -119.770551 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -369.869822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.869822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.869822 (E_RNA) where: Base-Base interactions energy: -249.948 where: short stacking energy: -114.936 Base-Backbone interact. energy: -0.030 local terms energy: -119.891982 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -378.282644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.282644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.282644 (E_RNA) where: Base-Base interactions energy: -260.384 where: short stacking energy: -114.057 Base-Backbone interact. energy: -0.865 local terms energy: -117.033575 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -31.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -355.327785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.327785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.327785 (E_RNA) where: Base-Base interactions energy: -239.371 where: short stacking energy: -99.805 Base-Backbone interact. energy: -0.170 local terms energy: -115.786724 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -28.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -349.896079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.896079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.896079 (E_RNA) where: Base-Base interactions energy: -236.983 where: short stacking energy: -112.507 Base-Backbone interact. energy: -0.317 local terms energy: -112.596283 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -33.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -305.823206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.823206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.823206 (E_RNA) where: Base-Base interactions energy: -203.870 where: short stacking energy: -88.855 Base-Backbone interact. energy: -0.391 local terms energy: -101.562150 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -29.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -273.595429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.595429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.595429 (E_RNA) where: Base-Base interactions energy: -169.141 where: short stacking energy: -82.495 Base-Backbone interact. energy: -0.433 local terms energy: -104.021250 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -23.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -255.044847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.044847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.044847 (E_RNA) where: Base-Base interactions energy: -161.573 where: short stacking energy: -83.812 Base-Backbone interact. energy: -0.022 local terms energy: -93.450584 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -16.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -265.454252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.454252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.454252 (E_RNA) where: Base-Base interactions energy: -167.586 where: short stacking energy: -77.138 Base-Backbone interact. energy: -1.254 local terms energy: -96.614543 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -17.053 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: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -110.388032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.388032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.388032 (E_RNA) where: Base-Base interactions energy: -34.262 where: short stacking energy: -34.262 Base-Backbone interact. energy: -0.046 local terms energy: -76.080181 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -1.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -394.421869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.421869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.421869 (E_RNA) where: Base-Base interactions energy: -271.104 where: short stacking energy: -110.707 Base-Backbone interact. energy: -0.826 local terms energy: -122.491764 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -32.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -377.381087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.381087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.381087 (E_RNA) where: Base-Base interactions energy: -251.484 where: short stacking energy: -117.711 Base-Backbone interact. energy: 0.607 local terms energy: -126.503965 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -32.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -379.568516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.568516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.568516 (E_RNA) where: Base-Base interactions energy: -244.017 where: short stacking energy: -118.363 Base-Backbone interact. energy: -0.649 local terms energy: -134.903231 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -363.279216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.279216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.279216 (E_RNA) where: Base-Base interactions energy: -259.536 where: short stacking energy: -106.870 Base-Backbone interact. energy: -0.415 local terms energy: -103.328364 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -25.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -347.486133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.486133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.486133 (E_RNA) where: Base-Base interactions energy: -239.906 where: short stacking energy: -101.779 Base-Backbone interact. energy: -0.833 local terms energy: -106.746903 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -23.426 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: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -303.874363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.874363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.874363 (E_RNA) where: Base-Base interactions energy: -197.413 where: short stacking energy: -92.056 Base-Backbone interact. energy: -0.154 local terms energy: -106.306649 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -25.805 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: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -272.971798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.971798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.971798 (E_RNA) where: Base-Base interactions energy: -179.298 where: short stacking energy: -72.532 Base-Backbone interact. energy: -0.227 local terms energy: -93.446565 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -15.357 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: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -281.998025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.998025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.998025 (E_RNA) where: Base-Base interactions energy: -181.712 where: short stacking energy: -85.609 Base-Backbone interact. energy: -0.460 local terms energy: -99.825706 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -23.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -264.624433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.624433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.624433 (E_RNA) where: Base-Base interactions energy: -178.571 where: short stacking energy: -76.000 Base-Backbone interact. energy: -0.299 local terms energy: -85.754835 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -14.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -108.209009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.209009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.209009 (E_RNA) where: Base-Base interactions energy: -32.954 where: short stacking energy: -31.947 Base-Backbone interact. energy: -0.141 local terms energy: -75.113866 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -12.573 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: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -400.987362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.987362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.987362 (E_RNA) where: Base-Base interactions energy: -278.005 where: short stacking energy: -114.772 Base-Backbone interact. energy: -0.505 local terms energy: -122.476941 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -33.049 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: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -369.092204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.092204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.092204 (E_RNA) where: Base-Base interactions energy: -247.991 where: short stacking energy: -108.346 Base-Backbone interact. energy: -0.216 local terms energy: -120.885347 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -28.720 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: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -362.519594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.519594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.519594 (E_RNA) where: Base-Base interactions energy: -245.546 where: short stacking energy: -117.070 Base-Backbone interact. energy: -0.095 local terms energy: -116.878051 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -30.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -364.247805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.247805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.247805 (E_RNA) where: Base-Base interactions energy: -244.998 where: short stacking energy: -104.588 Base-Backbone interact. energy: -0.073 local terms energy: -119.176042 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -25.458 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: 279 Temperature: 1.100000 Total energy: -345.347175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.347175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.347175 (E_RNA) where: Base-Base interactions energy: -232.967 where: short stacking energy: -110.761 Base-Backbone interact. energy: -0.516 local terms energy: -111.864869 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -31.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -309.907922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.907922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.907922 (E_RNA) where: Base-Base interactions energy: -207.718 where: short stacking energy: -93.320 Base-Backbone interact. energy: -0.816 local terms energy: -101.373467 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -23.721 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: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -275.582041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.582041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.582041 (E_RNA) where: Base-Base interactions energy: -178.156 where: short stacking energy: -85.519 Base-Backbone interact. energy: -0.103 local terms energy: -97.323021 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -21.150 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: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -283.352236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.352236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.352236 (E_RNA) where: Base-Base interactions energy: -196.074 where: short stacking energy: -85.531 Base-Backbone interact. energy: -0.380 local terms energy: -86.898446 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -10.009 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -20.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -258.653489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.653489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.653489 (E_RNA) where: Base-Base interactions energy: -183.171 where: short stacking energy: -78.946 Base-Backbone interact. energy: -0.540 local terms energy: -74.942506 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -15.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -113.136551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.136551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.136551 (E_RNA) where: Base-Base interactions energy: -37.259 where: short stacking energy: -35.448 Base-Backbone interact. energy: -0.153 local terms energy: -75.724782 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -8.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -386.326729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.326729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.326729 (E_RNA) where: Base-Base interactions energy: -266.289 where: short stacking energy: -102.681 Base-Backbone interact. energy: -0.150 local terms energy: -119.888159 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -27.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -379.794996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.794996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.794996 (E_RNA) where: Base-Base interactions energy: -262.842 where: short stacking energy: -125.057 Base-Backbone interact. energy: -0.069 local terms energy: -116.883824 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -32.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -371.372758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.372758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.372758 (E_RNA) where: Base-Base interactions energy: -259.206 where: short stacking energy: -109.758 Base-Backbone interact. energy: 0.466 local terms energy: -112.632541 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -24.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -368.154740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.154740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.154740 (E_RNA) where: Base-Base interactions energy: -250.840 where: short stacking energy: -117.482 Base-Backbone interact. energy: -0.067 local terms energy: -117.247311 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -30.122 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: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -340.427587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.427587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.427587 (E_RNA) where: Base-Base interactions energy: -234.902 where: short stacking energy: -105.937 Base-Backbone interact. energy: -0.146 local terms energy: -105.379095 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -29.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -303.800231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.800231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.800231 (E_RNA) where: Base-Base interactions energy: -205.416 where: short stacking energy: -98.676 Base-Backbone interact. energy: -0.001 local terms energy: -98.383076 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -27.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -281.136974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.136974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.136974 (E_RNA) where: Base-Base interactions energy: -179.822 where: short stacking energy: -72.654 Base-Backbone interact. energy: -0.291 local terms energy: -101.023952 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -17.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -285.997929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.997929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.997929 (E_RNA) where: Base-Base interactions energy: -191.023 where: short stacking energy: -89.634 Base-Backbone interact. energy: -0.077 local terms energy: -94.898085 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -21.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -260.062328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.062328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.062328 (E_RNA) where: Base-Base interactions energy: -164.675 where: short stacking energy: -75.381 Base-Backbone interact. energy: 7.856 local terms energy: -103.242684 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -15.180 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: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -116.501675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.501675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.501675 (E_RNA) where: Base-Base interactions energy: -51.518 where: short stacking energy: -45.000 Base-Backbone interact. energy: -0.257 local terms energy: -64.726264 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -8.343 flat angles P-C4'-P energy: -8.827 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: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -390.406996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.406996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.406996 (E_RNA) where: Base-Base interactions energy: -284.184 where: short stacking energy: -91.454 Base-Backbone interact. energy: -0.627 local terms energy: -105.595788 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -23.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -360.406534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.406534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.406534 (E_RNA) where: Base-Base interactions energy: -244.883 where: short stacking energy: -111.978 Base-Backbone interact. energy: -0.090 local terms energy: -115.434239 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -29.499 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: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -366.135241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.135241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.135241 (E_RNA) where: Base-Base interactions energy: -250.017 where: short stacking energy: -102.725 Base-Backbone interact. energy: -0.705 local terms energy: -115.413656 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -24.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -356.297646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.297646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.297646 (E_RNA) where: Base-Base interactions energy: -238.046 where: short stacking energy: -114.097 Base-Backbone interact. energy: -0.084 local terms energy: -118.168003 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -339.905251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.905251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.905251 (E_RNA) where: Base-Base interactions energy: -229.903 where: short stacking energy: -100.749 Base-Backbone interact. energy: -0.267 local terms energy: -109.736043 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -28.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -306.970279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.970279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.970279 (E_RNA) where: Base-Base interactions energy: -201.902 where: short stacking energy: -91.085 Base-Backbone interact. energy: -0.040 local terms energy: -105.028732 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -28.625 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: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -283.075238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.075238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.075238 (E_RNA) where: Base-Base interactions energy: -183.224 where: short stacking energy: -90.310 Base-Backbone interact. energy: -0.251 local terms energy: -99.600165 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -291.550067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.550067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.550067 (E_RNA) where: Base-Base interactions energy: -189.768 where: short stacking energy: -84.828 Base-Backbone interact. energy: -0.050 local terms energy: -101.732064 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -27.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -264.522401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.522401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.522401 (E_RNA) where: Base-Base interactions energy: -162.482 where: short stacking energy: -67.868 Base-Backbone interact. energy: -1.158 local terms energy: -100.882515 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -15.255 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: 281 Temperature: 1.350000 Total energy: -107.456361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.456361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.456361 (E_RNA) where: Base-Base interactions energy: -29.624 where: short stacking energy: -21.063 Base-Backbone interact. energy: -0.665 local terms energy: -77.167356 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: 0.166 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: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -398.748506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.748506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.748506 (E_RNA) where: Base-Base interactions energy: -281.831 where: short stacking energy: -97.893 Base-Backbone interact. energy: -0.845 local terms energy: -116.071908 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -29.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -354.811560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.811560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.811560 (E_RNA) where: Base-Base interactions energy: -228.580 where: short stacking energy: -107.568 Base-Backbone interact. energy: -1.496 local terms energy: -124.734870 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -27.572 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: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -351.861008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.861008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.861008 (E_RNA) where: Base-Base interactions energy: -233.878 where: short stacking energy: -111.168 Base-Backbone interact. energy: -0.299 local terms energy: -117.684031 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -30.114 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: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -366.757354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.757354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.757354 (E_RNA) where: Base-Base interactions energy: -254.998 where: short stacking energy: -115.095 Base-Backbone interact. energy: -0.156 local terms energy: -111.603382 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -28.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -355.391449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.391449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.391449 (E_RNA) where: Base-Base interactions energy: -243.417 where: short stacking energy: -115.404 Base-Backbone interact. energy: -0.316 local terms energy: -111.657693 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -31.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -319.018558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.018558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.018558 (E_RNA) where: Base-Base interactions energy: -218.492 where: short stacking energy: -104.135 Base-Backbone interact. energy: -0.362 local terms energy: -100.164153 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -28.172 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: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -302.150140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.150140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.150140 (E_RNA) where: Base-Base interactions energy: -201.618 where: short stacking energy: -77.687 Base-Backbone interact. energy: -1.619 local terms energy: -98.913039 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -16.910 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: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -273.571280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.571280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.571280 (E_RNA) where: Base-Base interactions energy: -177.264 where: short stacking energy: -90.296 Base-Backbone interact. energy: -0.095 local terms energy: -96.212112 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -13.046 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: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -267.293802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.293802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.293802 (E_RNA) where: Base-Base interactions energy: -176.222 where: short stacking energy: -81.339 Base-Backbone interact. energy: -0.075 local terms energy: -90.997001 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -6.193 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -23.410 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: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -123.546919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.546919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.546919 (E_RNA) where: Base-Base interactions energy: -49.185 where: short stacking energy: -49.185 Base-Backbone interact. energy: -0.509 local terms energy: -73.852399 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: 0.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -390.500079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.500079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.500079 (E_RNA) where: Base-Base interactions energy: -265.460 where: short stacking energy: -113.513 Base-Backbone interact. energy: -0.842 local terms energy: -124.197489 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -34.181 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: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -375.440251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.440251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.440251 (E_RNA) where: Base-Base interactions energy: -252.592 where: short stacking energy: -112.671 Base-Backbone interact. energy: -0.124 local terms energy: -122.724321 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -32.346 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: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -376.420830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.420830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.420830 (E_RNA) where: Base-Base interactions energy: -253.136 where: short stacking energy: -115.179 Base-Backbone interact. energy: -0.006 local terms energy: -123.278702 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -32.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -359.733973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.733973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.733973 (E_RNA) where: Base-Base interactions energy: -251.705 where: short stacking energy: -105.250 Base-Backbone interact. energy: -0.682 local terms energy: -107.346340 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -24.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -337.829100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.829100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.829100 (E_RNA) where: Base-Base interactions energy: -238.667 where: short stacking energy: -98.628 Base-Backbone interact. energy: -1.765 local terms energy: -97.396843 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -21.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -312.520724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.520724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.520724 (E_RNA) where: Base-Base interactions energy: -205.877 where: short stacking energy: -99.354 Base-Backbone interact. energy: -0.126 local terms energy: -106.518075 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -28.092 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: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -316.544646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.544646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.544646 (E_RNA) where: Base-Base interactions energy: -211.467 where: short stacking energy: -98.022 Base-Backbone interact. energy: 0.347 local terms energy: -105.424977 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -28.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -275.677477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.677477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.677477 (E_RNA) where: Base-Base interactions energy: -190.741 where: short stacking energy: -86.574 Base-Backbone interact. energy: 1.488 local terms energy: -86.424459 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -15.633 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -20.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -244.217221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.217221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.217221 (E_RNA) where: Base-Base interactions energy: -147.295 where: short stacking energy: -69.989 Base-Backbone interact. energy: -2.284 local terms energy: -94.638458 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -17.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -107.782844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.782844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.782844 (E_RNA) where: Base-Base interactions energy: -43.954 where: short stacking energy: -29.545 Base-Backbone interact. energy: -0.551 local terms energy: -63.278623 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -13.628 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: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -395.220607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.220607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.220607 (E_RNA) where: Base-Base interactions energy: -276.938 where: short stacking energy: -110.046 Base-Backbone interact. energy: 0.502 local terms energy: -118.784286 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -32.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -375.619997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.619997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.619997 (E_RNA) where: Base-Base interactions energy: -251.413 where: short stacking energy: -121.421 Base-Backbone interact. energy: -0.635 local terms energy: -123.571376 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -35.170 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: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -366.449300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.449300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.449300 (E_RNA) where: Base-Base interactions energy: -241.475 where: short stacking energy: -113.295 Base-Backbone interact. energy: -0.192 local terms energy: -124.781856 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -33.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -356.006925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.006925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.006925 (E_RNA) where: Base-Base interactions energy: -246.619 where: short stacking energy: -103.709 Base-Backbone interact. energy: -0.242 local terms energy: -109.146258 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -23.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -343.128443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.128443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.128443 (E_RNA) where: Base-Base interactions energy: -228.518 where: short stacking energy: -106.507 Base-Backbone interact. energy: -0.108 local terms energy: -114.501811 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -28.477 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: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -327.735380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.735380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.735380 (E_RNA) where: Base-Base interactions energy: -218.928 where: short stacking energy: -105.021 Base-Backbone interact. energy: -0.155 local terms energy: -108.652756 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -32.280 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: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -295.871850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.871850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.871850 (E_RNA) where: Base-Base interactions energy: -190.324 where: short stacking energy: -80.398 Base-Backbone interact. energy: -0.780 local terms energy: -104.767509 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -17.354 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: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -287.340476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.340476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.340476 (E_RNA) where: Base-Base interactions energy: -195.627 where: short stacking energy: -92.714 Base-Backbone interact. energy: -0.094 local terms energy: -91.619592 where: bonds (distance) C4'-P energy: -9.677 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -24.097 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: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -130.410354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.410354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.410354 (E_RNA) where: Base-Base interactions energy: -60.759 where: short stacking energy: -47.823 Base-Backbone interact. energy: -0.551 local terms energy: -69.100089 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -0.396 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: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -249.317072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.317072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.317072 (E_RNA) where: Base-Base interactions energy: -160.929 where: short stacking energy: -64.308 Base-Backbone interact. energy: -0.107 local terms energy: -88.280708 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -13.480 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: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -385.240209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.240209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.240209 (E_RNA) where: Base-Base interactions energy: -265.573 where: short stacking energy: -110.275 Base-Backbone interact. energy: -0.648 local terms energy: -119.019107 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -30.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -362.368164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.368164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.368164 (E_RNA) where: Base-Base interactions energy: -243.306 where: short stacking energy: -112.784 Base-Backbone interact. energy: -0.076 local terms energy: -118.986623 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -30.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -369.443904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.443904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.443904 (E_RNA) where: Base-Base interactions energy: -254.620 where: short stacking energy: -117.560 Base-Backbone interact. energy: -0.752 local terms energy: -114.071915 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -29.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -361.371631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.371631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.371631 (E_RNA) where: Base-Base interactions energy: -245.274 where: short stacking energy: -115.327 Base-Backbone interact. energy: -0.479 local terms energy: -115.619019 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -29.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -336.107053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.107053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.107053 (E_RNA) where: Base-Base interactions energy: -222.910 where: short stacking energy: -102.480 Base-Backbone interact. energy: -0.506 local terms energy: -112.690587 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -31.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -325.278628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.278628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.278628 (E_RNA) where: Base-Base interactions energy: -217.806 where: short stacking energy: -106.267 Base-Backbone interact. energy: -0.076 local terms energy: -107.396816 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -27.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -276.471525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.471525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.471525 (E_RNA) where: Base-Base interactions energy: -174.910 where: short stacking energy: -84.012 Base-Backbone interact. energy: -0.515 local terms energy: -101.046403 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -16.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -302.712611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.712611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.712611 (E_RNA) where: Base-Base interactions energy: -206.006 where: short stacking energy: -94.528 Base-Backbone interact. energy: -0.125 local terms energy: -96.581805 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -22.459 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: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -120.995696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.995696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.995696 (E_RNA) where: Base-Base interactions energy: -49.930 where: short stacking energy: -50.514 Base-Backbone interact. energy: 0.008 local terms energy: -71.072975 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -5.097 tors. eta vs tors. theta energy: -6.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -254.978730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.978730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.978730 (E_RNA) where: Base-Base interactions energy: -163.560 where: short stacking energy: -76.396 Base-Backbone interact. energy: -0.520 local terms energy: -90.898534 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -14.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -381.824180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.824180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.824180 (E_RNA) where: Base-Base interactions energy: -265.296 where: short stacking energy: -119.579 Base-Backbone interact. energy: -0.538 local terms energy: -115.990010 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -28.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -370.901857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.901857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.901857 (E_RNA) where: Base-Base interactions energy: -254.460 where: short stacking energy: -105.048 Base-Backbone interact. energy: -0.469 local terms energy: -115.973313 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -29.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -362.893076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.893076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.893076 (E_RNA) where: Base-Base interactions energy: -254.073 where: short stacking energy: -108.363 Base-Backbone interact. energy: -1.169 local terms energy: -107.651501 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -23.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -360.303859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.303859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.303859 (E_RNA) where: Base-Base interactions energy: -243.078 where: short stacking energy: -113.800 Base-Backbone interact. energy: -0.183 local terms energy: -117.042765 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -32.030 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: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -333.766398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.766398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.766398 (E_RNA) where: Base-Base interactions energy: -228.347 where: short stacking energy: -102.076 Base-Backbone interact. energy: 1.483 local terms energy: -106.902380 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -25.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -328.955756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.955756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.955756 (E_RNA) where: Base-Base interactions energy: -223.109 where: short stacking energy: -90.152 Base-Backbone interact. energy: 1.234 local terms energy: -107.081279 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -27.566 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: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -276.792291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.792291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.792291 (E_RNA) where: Base-Base interactions energy: -175.497 where: short stacking energy: -86.273 Base-Backbone interact. energy: -0.854 local terms energy: -100.441628 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -19.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -273.518071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.518071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.518071 (E_RNA) where: Base-Base interactions energy: -185.101 where: short stacking energy: -75.636 Base-Backbone interact. energy: -0.815 local terms energy: -87.602177 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -15.593 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: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -236.757039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.757039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.757039 (E_RNA) where: Base-Base interactions energy: -151.482 where: short stacking energy: -69.610 Base-Backbone interact. energy: -0.121 local terms energy: -85.153874 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -16.712 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: 10, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -117.979192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.979192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.979192 (E_RNA) where: Base-Base interactions energy: -51.486 where: short stacking energy: -36.558 Base-Backbone interact. energy: -0.187 local terms energy: -66.305944 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: 0.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -383.699095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.699095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.699095 (E_RNA) where: Base-Base interactions energy: -259.740 where: short stacking energy: -116.291 Base-Backbone interact. energy: -0.168 local terms energy: -123.791913 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -33.694 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: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -380.419196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.419196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.419196 (E_RNA) where: Base-Base interactions energy: -264.537 where: short stacking energy: -122.872 Base-Backbone interact. energy: -0.059 local terms energy: -115.823417 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -31.180 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: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -364.018356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.018356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.018356 (E_RNA) where: Base-Base interactions energy: -255.010 where: short stacking energy: -105.217 Base-Backbone interact. energy: -0.402 local terms energy: -108.606034 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -29.081 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: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -360.477859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.477859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.477859 (E_RNA) where: Base-Base interactions energy: -244.020 where: short stacking energy: -111.850 Base-Backbone interact. energy: -0.016 local terms energy: -116.442081 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -35.417 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: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -339.380710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.380710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.380710 (E_RNA) where: Base-Base interactions energy: -232.114 where: short stacking energy: -108.989 Base-Backbone interact. energy: -0.806 local terms energy: -106.461638 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -28.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -293.281331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.281331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.281331 (E_RNA) where: Base-Base interactions energy: -197.996 where: short stacking energy: -92.121 Base-Backbone interact. energy: -0.224 local terms energy: -95.061926 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -20.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -295.862750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.862750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.862750 (E_RNA) where: Base-Base interactions energy: -200.003 where: short stacking energy: -82.561 Base-Backbone interact. energy: -0.251 local terms energy: -95.608585 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -14.333 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: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -242.072016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.072016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.072016 (E_RNA) where: Base-Base interactions energy: -145.467 where: short stacking energy: -73.367 Base-Backbone interact. energy: -0.193 local terms energy: -96.412250 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -11.950 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: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -246.500397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.500397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.500397 (E_RNA) where: Base-Base interactions energy: -151.658 where: short stacking energy: -71.448 Base-Backbone interact. energy: -0.155 local terms energy: -94.687719 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -13.772 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: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -116.983761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.983761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.983761 (E_RNA) where: Base-Base interactions energy: -41.252 where: short stacking energy: -41.563 Base-Backbone interact. energy: -0.276 local terms energy: -75.455572 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -10.800 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: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -386.034125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.034125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.034125 (E_RNA) where: Base-Base interactions energy: -264.287 where: short stacking energy: -130.782 Base-Backbone interact. energy: -0.120 local terms energy: -121.627476 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -36.503 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: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -380.740647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.740647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.740647 (E_RNA) where: Base-Base interactions energy: -267.105 where: short stacking energy: -121.507 Base-Backbone interact. energy: -0.368 local terms energy: -113.267213 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -31.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -370.478261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.478261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.478261 (E_RNA) where: Base-Base interactions energy: -245.151 where: short stacking energy: -113.143 Base-Backbone interact. energy: -0.719 local terms energy: -124.608264 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -34.200 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: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -364.639715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.639715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.639715 (E_RNA) where: Base-Base interactions energy: -252.266 where: short stacking energy: -103.136 Base-Backbone interact. energy: -0.542 local terms energy: -111.831674 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -30.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -343.011580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.011580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.011580 (E_RNA) where: Base-Base interactions energy: -233.986 where: short stacking energy: -100.789 Base-Backbone interact. energy: -0.612 local terms energy: -108.413820 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -26.600 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: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -293.054785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.054785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.054785 (E_RNA) where: Base-Base interactions energy: -196.079 where: short stacking energy: -80.309 Base-Backbone interact. energy: -0.286 local terms energy: -96.689713 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -15.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -307.688177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.688177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.688177 (E_RNA) where: Base-Base interactions energy: -193.398 where: short stacking energy: -94.759 Base-Backbone interact. energy: -0.160 local terms energy: -114.130805 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -28.188 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: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -264.529650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.529650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.529650 (E_RNA) where: Base-Base interactions energy: -173.912 where: short stacking energy: -66.816 Base-Backbone interact. energy: -0.387 local terms energy: -90.230608 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -14.911 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: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -236.457964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.457964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.457964 (E_RNA) where: Base-Base interactions energy: -155.712 where: short stacking energy: -69.947 Base-Backbone interact. energy: -0.430 local terms energy: -80.316110 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -12.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -115.605137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.605137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.605137 (E_RNA) where: Base-Base interactions energy: -35.288 where: short stacking energy: -34.891 Base-Backbone interact. energy: -0.553 local terms energy: -79.764137 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -6.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -375.499499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.499499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.499499 (E_RNA) where: Base-Base interactions energy: -247.926 where: short stacking energy: -126.169 Base-Backbone interact. energy: -0.017 local terms energy: -127.556557 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -34.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -374.662053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.662053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.662053 (E_RNA) where: Base-Base interactions energy: -250.616 where: short stacking energy: -118.247 Base-Backbone interact. energy: -0.003 local terms energy: -124.042836 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -33.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -372.799357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.799357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.799357 (E_RNA) where: Base-Base interactions energy: -267.884 where: short stacking energy: -112.250 Base-Backbone interact. energy: -0.037 local terms energy: -104.877641 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -28.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -367.769101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.769101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.769101 (E_RNA) where: Base-Base interactions energy: -256.405 where: short stacking energy: -100.269 Base-Backbone interact. energy: -0.376 local terms energy: -110.987959 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -30.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -345.417886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.417886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.417886 (E_RNA) where: Base-Base interactions energy: -240.191 where: short stacking energy: -109.871 Base-Backbone interact. energy: -0.207 local terms energy: -105.020206 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -26.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -308.197182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.197182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.197182 (E_RNA) where: Base-Base interactions energy: -205.204 where: short stacking energy: -93.339 Base-Backbone interact. energy: -0.166 local terms energy: -102.827325 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -24.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -315.289483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.289483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.289483 (E_RNA) where: Base-Base interactions energy: -201.856 where: short stacking energy: -78.624 Base-Backbone interact. energy: -1.212 local terms energy: -112.221699 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -21.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -274.727348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.727348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.727348 (E_RNA) where: Base-Base interactions energy: -185.404 where: short stacking energy: -71.672 Base-Backbone interact. energy: -0.045 local terms energy: -89.278747 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -16.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -258.614834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.614834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.614834 (E_RNA) where: Base-Base interactions energy: -175.988 where: short stacking energy: -82.369 Base-Backbone interact. energy: -0.348 local terms energy: -82.278614 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -2.922 tors. eta vs tors. theta energy: -17.192 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: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -111.187307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.187307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.187307 (E_RNA) where: Base-Base interactions energy: -40.348 where: short stacking energy: -39.388 Base-Backbone interact. energy: -0.202 local terms energy: -70.637349 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: -6.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -365.235436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.235436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.235436 (E_RNA) where: Base-Base interactions energy: -253.448 where: short stacking energy: -117.202 Base-Backbone interact. energy: -0.052 local terms energy: -111.736029 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -30.146 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: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -378.712631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.712631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.712631 (E_RNA) where: Base-Base interactions energy: -258.137 where: short stacking energy: -129.571 Base-Backbone interact. energy: -0.001 local terms energy: -120.574714 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -379.991140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.991140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.991140 (E_RNA) where: Base-Base interactions energy: -269.877 where: short stacking energy: -97.456 Base-Backbone interact. energy: -0.579 local terms energy: -109.535214 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -29.155 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: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -374.856246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.856246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.856246 (E_RNA) where: Base-Base interactions energy: -253.965 where: short stacking energy: -110.598 Base-Backbone interact. energy: -0.127 local terms energy: -120.763828 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -28.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -331.136560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.136560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.136560 (E_RNA) where: Base-Base interactions energy: -218.344 where: short stacking energy: -105.153 Base-Backbone interact. energy: -0.006 local terms energy: -112.787207 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -25.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -322.768023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.768023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.768023 (E_RNA) where: Base-Base interactions energy: -223.446 where: short stacking energy: -85.654 Base-Backbone interact. energy: -0.694 local terms energy: -98.627489 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -24.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -300.368640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.368640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.368640 (E_RNA) where: Base-Base interactions energy: -191.727 where: short stacking energy: -85.699 Base-Backbone interact. energy: -0.122 local terms energy: -108.519515 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -23.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -285.120731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.120731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.120731 (E_RNA) where: Base-Base interactions energy: -200.676 where: short stacking energy: -86.399 Base-Backbone interact. energy: 1.372 local terms energy: -85.816656 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -8.232 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: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -249.617520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.617520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.617520 (E_RNA) where: Base-Base interactions energy: -153.814 where: short stacking energy: -64.888 Base-Backbone interact. energy: -0.653 local terms energy: -95.150802 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -18.629 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: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -173.429441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.429441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.429441 (E_RNA) where: Base-Base interactions energy: -110.561 where: short stacking energy: -55.994 Base-Backbone interact. energy: -0.217 local terms energy: -62.651054 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -11.424 flat angles P-C4'-P energy: -12.054 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: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -382.300292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.300292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.300292 (E_RNA) where: Base-Base interactions energy: -261.195 where: short stacking energy: -117.747 Base-Backbone interact. energy: -1.067 local terms energy: -120.038679 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -30.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -382.933660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.933660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.933660 (E_RNA) where: Base-Base interactions energy: -266.595 where: short stacking energy: -109.783 Base-Backbone interact. energy: -0.449 local terms energy: -115.889348 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -32.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -375.788662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.788662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.788662 (E_RNA) where: Base-Base interactions energy: -251.882 where: short stacking energy: -126.822 Base-Backbone interact. energy: -0.006 local terms energy: -123.900087 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -36.052 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: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -340.914728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.914728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.914728 (E_RNA) where: Base-Base interactions energy: -222.569 where: short stacking energy: -108.472 Base-Backbone interact. energy: -0.047 local terms energy: -118.299546 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -31.085 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: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -348.650764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.650764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.650764 (E_RNA) where: Base-Base interactions energy: -247.969 where: short stacking energy: -99.378 Base-Backbone interact. energy: -1.087 local terms energy: -99.594232 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -23.564 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: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -333.815977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.815977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.815977 (E_RNA) where: Base-Base interactions energy: -225.717 where: short stacking energy: -103.923 Base-Backbone interact. energy: -0.748 local terms energy: -107.351629 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -29.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -264.931542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.931542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.931542 (E_RNA) where: Base-Base interactions energy: -172.301 where: short stacking energy: -84.492 Base-Backbone interact. energy: -0.324 local terms energy: -92.306144 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -6.378 tors. eta vs tors. theta energy: -27.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -297.451478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.451478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.451478 (E_RNA) where: Base-Base interactions energy: -187.894 where: short stacking energy: -80.149 Base-Backbone interact. energy: -1.699 local terms energy: -107.858915 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -23.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -238.840499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.840499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.840499 (E_RNA) where: Base-Base interactions energy: -156.456 where: short stacking energy: -74.440 Base-Backbone interact. energy: -0.324 local terms energy: -82.060106 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -8.946 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: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -171.494405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.494405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.494405 (E_RNA) where: Base-Base interactions energy: -107.818 where: short stacking energy: -55.638 Base-Backbone interact. energy: -0.091 local terms energy: -63.585584 where: bonds (distance) C4'-P energy: -7.383 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -5.743 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -8.645 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: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -400.747927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.747927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.747927 (E_RNA) where: Base-Base interactions energy: -271.060 where: short stacking energy: -119.224 Base-Backbone interact. energy: 0.809 local terms energy: -130.496705 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -366.603108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.603108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.603108 (E_RNA) where: Base-Base interactions energy: -244.908 where: short stacking energy: -119.199 Base-Backbone interact. energy: -0.039 local terms energy: -121.656416 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -33.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -369.411297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.411297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.411297 (E_RNA) where: Base-Base interactions energy: -248.520 where: short stacking energy: -126.581 Base-Backbone interact. energy: -0.015 local terms energy: -120.876504 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -35.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -315.533783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.533783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.533783 (E_RNA) where: Base-Base interactions energy: -209.482 where: short stacking energy: -103.897 Base-Backbone interact. energy: -0.119 local terms energy: -105.932746 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -25.165 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: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -314.302353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.302353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.302353 (E_RNA) where: Base-Base interactions energy: -203.947 where: short stacking energy: -89.982 Base-Backbone interact. energy: -0.499 local terms energy: -109.855953 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -21.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -344.211110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.211110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.211110 (E_RNA) where: Base-Base interactions energy: -242.586 where: short stacking energy: -106.744 Base-Backbone interact. energy: 1.294 local terms energy: -102.918834 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -23.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -295.798151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.798151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.798151 (E_RNA) where: Base-Base interactions energy: -202.842 where: short stacking energy: -75.601 Base-Backbone interact. energy: -0.898 local terms energy: -92.058148 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -16.503 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: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -249.776718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.776718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.776718 (E_RNA) where: Base-Base interactions energy: -146.575 where: short stacking energy: -65.963 Base-Backbone interact. energy: -0.024 local terms energy: -103.177729 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -17.748 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: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -244.228393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.228393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.228393 (E_RNA) where: Base-Base interactions energy: -160.498 where: short stacking energy: -69.079 Base-Backbone interact. energy: 0.004 local terms energy: -83.733918 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -15.785 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: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -165.717667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.717667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.717667 (E_RNA) where: Base-Base interactions energy: -88.915 where: short stacking energy: -48.001 Base-Backbone interact. energy: -0.286 local terms energy: -76.517147 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -3.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -401.424161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.424161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.424161 (E_RNA) where: Base-Base interactions energy: -266.816 where: short stacking energy: -121.725 Base-Backbone interact. energy: -0.837 local terms energy: -133.771188 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -380.462203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.462203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.462203 (E_RNA) where: Base-Base interactions energy: -257.826 where: short stacking energy: -124.988 Base-Backbone interact. energy: -0.872 local terms energy: -121.763853 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -35.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -365.652548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.652548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.652548 (E_RNA) where: Base-Base interactions energy: -249.042 where: short stacking energy: -114.046 Base-Backbone interact. energy: -0.001 local terms energy: -116.608792 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -29.417 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: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -331.623339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.623339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.623339 (E_RNA) where: Base-Base interactions energy: -227.089 where: short stacking energy: -96.755 Base-Backbone interact. energy: -0.357 local terms energy: -104.177159 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -25.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -313.289620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.289620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.289620 (E_RNA) where: Base-Base interactions energy: -210.333 where: short stacking energy: -96.558 Base-Backbone interact. energy: -0.182 local terms energy: -102.774543 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -25.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -311.801490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.801490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.801490 (E_RNA) where: Base-Base interactions energy: -206.725 where: short stacking energy: -88.137 Base-Backbone interact. energy: -0.241 local terms energy: -104.835925 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -23.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -325.671200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.671200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.671200 (E_RNA) where: Base-Base interactions energy: -239.079 where: short stacking energy: -98.959 Base-Backbone interact. energy: -0.005 local terms energy: -86.587027 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -18.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -239.555828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.555828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.555828 (E_RNA) where: Base-Base interactions energy: -158.174 where: short stacking energy: -69.780 Base-Backbone interact. energy: -0.237 local terms energy: -81.145109 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -13.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -233.908840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.908840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.908840 (E_RNA) where: Base-Base interactions energy: -158.897 where: short stacking energy: -65.277 Base-Backbone interact. energy: -0.686 local terms energy: -74.325575 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -10.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -128.609386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.609386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.609386 (E_RNA) where: Base-Base interactions energy: -69.173 where: short stacking energy: -40.561 Base-Backbone interact. energy: -1.543 local terms energy: -57.893379 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -12.992 flat angles P-C4'-P energy: -4.497 tors. eta vs tors. theta energy: 1.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -388.190796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.190796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.190796 (E_RNA) where: Base-Base interactions energy: -267.635 where: short stacking energy: -125.308 Base-Backbone interact. energy: -0.069 local terms energy: -120.487226 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -33.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -391.646632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.646632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.646632 (E_RNA) where: Base-Base interactions energy: -263.568 where: short stacking energy: -117.762 Base-Backbone interact. energy: -1.653 local terms energy: -126.425698 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -29.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -370.142606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.142606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.142606 (E_RNA) where: Base-Base interactions energy: -243.949 where: short stacking energy: -108.916 Base-Backbone interact. energy: -0.098 local terms energy: -126.096259 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -30.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -341.772301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.772301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.772301 (E_RNA) where: Base-Base interactions energy: -233.035 where: short stacking energy: -98.961 Base-Backbone interact. energy: -0.116 local terms energy: -108.621468 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -25.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -323.983084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.983084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.983084 (E_RNA) where: Base-Base interactions energy: -230.630 where: short stacking energy: -98.654 Base-Backbone interact. energy: 0.005 local terms energy: -93.357495 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -11.999 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: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -319.108152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.108152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.108152 (E_RNA) where: Base-Base interactions energy: -207.671 where: short stacking energy: -96.774 Base-Backbone interact. energy: -0.071 local terms energy: -111.366036 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -29.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -350.788666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.788666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.788666 (E_RNA) where: Base-Base interactions energy: -238.486 where: short stacking energy: -112.848 Base-Backbone interact. energy: -0.076 local terms energy: -112.225984 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -31.617 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: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -261.439440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.439440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.439440 (E_RNA) where: Base-Base interactions energy: -167.451 where: short stacking energy: -73.667 Base-Backbone interact. energy: -0.026 local terms energy: -93.961919 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -14.406 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: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -251.234569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.234569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.234569 (E_RNA) where: Base-Base interactions energy: -170.070 where: short stacking energy: -73.449 Base-Backbone interact. energy: -0.258 local terms energy: -80.906750 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -10.965 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -15.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -139.934953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.934953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.934953 (E_RNA) where: Base-Base interactions energy: -57.968 where: short stacking energy: -49.507 Base-Backbone interact. energy: -0.738 local terms energy: -81.229440 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -12.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -372.407665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.407665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.407665 (E_RNA) where: Base-Base interactions energy: -250.002 where: short stacking energy: -121.985 Base-Backbone interact. energy: -0.098 local terms energy: -122.307776 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -35.004 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: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -363.838375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.838375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.838375 (E_RNA) where: Base-Base interactions energy: -240.986 where: short stacking energy: -112.139 Base-Backbone interact. energy: -0.026 local terms energy: -122.825884 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -30.619 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: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -377.275429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.275429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.275429 (E_RNA) where: Base-Base interactions energy: -266.728 where: short stacking energy: -111.451 Base-Backbone interact. energy: -0.542 local terms energy: -110.004831 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -31.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -339.891724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.891724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.891724 (E_RNA) where: Base-Base interactions energy: -235.818 where: short stacking energy: -98.487 Base-Backbone interact. energy: -0.125 local terms energy: -103.948142 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -24.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -339.740519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.740519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.740519 (E_RNA) where: Base-Base interactions energy: -231.592 where: short stacking energy: -102.280 Base-Backbone interact. energy: -0.625 local terms energy: -107.523165 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -23.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -344.748561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.748561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.748561 (E_RNA) where: Base-Base interactions energy: -239.947 where: short stacking energy: -101.854 Base-Backbone interact. energy: 0.799 local terms energy: -105.600394 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -24.760 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: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -301.042976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.042976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.042976 (E_RNA) where: Base-Base interactions energy: -201.568 where: short stacking energy: -95.204 Base-Backbone interact. energy: -0.282 local terms energy: -99.193266 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -28.106 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: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -250.572788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.572788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.572788 (E_RNA) where: Base-Base interactions energy: -167.662 where: short stacking energy: -80.681 Base-Backbone interact. energy: 0.246 local terms energy: -83.156240 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -17.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -244.144593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.144593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.144593 (E_RNA) where: Base-Base interactions energy: -144.464 where: short stacking energy: -60.503 Base-Backbone interact. energy: -0.294 local terms energy: -99.386782 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -17.020 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: 295 Temperature: 1.350000 Total energy: -125.260700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.260700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.260700 (E_RNA) where: Base-Base interactions energy: -62.100 where: short stacking energy: -43.578 Base-Backbone interact. energy: -0.395 local terms energy: -62.765878 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -6.951 tors. eta vs tors. theta energy: -2.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -382.896165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.896165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.896165 (E_RNA) where: Base-Base interactions energy: -257.248 where: short stacking energy: -127.705 Base-Backbone interact. energy: -0.627 local terms energy: -125.020693 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -33.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -392.727623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.727623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.727623 (E_RNA) where: Base-Base interactions energy: -272.967 where: short stacking energy: -125.572 Base-Backbone interact. energy: -0.076 local terms energy: -119.684459 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -38.170 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: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -337.437663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.437663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.437663 (E_RNA) where: Base-Base interactions energy: -225.849 where: short stacking energy: -96.201 Base-Backbone interact. energy: -0.164 local terms energy: -111.424622 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -23.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -367.231987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.231987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.231987 (E_RNA) where: Base-Base interactions energy: -248.264 where: short stacking energy: -112.414 Base-Backbone interact. energy: 0.003 local terms energy: -118.971956 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -33.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -346.987334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.987334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.987334 (E_RNA) where: Base-Base interactions energy: -244.339 where: short stacking energy: -101.804 Base-Backbone interact. energy: -0.573 local terms energy: -102.075150 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -24.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -332.900553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.900553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.900553 (E_RNA) where: Base-Base interactions energy: -229.666 where: short stacking energy: -101.275 Base-Backbone interact. energy: -0.048 local terms energy: -103.186426 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -22.850 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: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -291.585920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.585920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.585920 (E_RNA) where: Base-Base interactions energy: -195.701 where: short stacking energy: -80.602 Base-Backbone interact. energy: -0.194 local terms energy: -95.691417 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -21.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -268.343000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.343000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.343000 (E_RNA) where: Base-Base interactions energy: -177.963 where: short stacking energy: -87.566 Base-Backbone interact. energy: -0.002 local terms energy: -90.377828 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -18.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -236.071729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.071729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.071729 (E_RNA) where: Base-Base interactions energy: -153.794 where: short stacking energy: -65.470 Base-Backbone interact. energy: -0.515 local terms energy: -81.762358 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -12.268 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: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -119.815798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.815798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.815798 (E_RNA) where: Base-Base interactions energy: -56.007 where: short stacking energy: -39.410 Base-Backbone interact. energy: -0.266 local terms energy: -63.542596 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -3.298 tors. eta vs tors. theta energy: -4.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -375.610657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.610657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.610657 (E_RNA) where: Base-Base interactions energy: -251.115 where: short stacking energy: -113.479 Base-Backbone interact. energy: -0.881 local terms energy: -123.614503 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -32.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -381.042994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.042994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.042994 (E_RNA) where: Base-Base interactions energy: -269.003 where: short stacking energy: -119.434 Base-Backbone interact. energy: -0.055 local terms energy: -111.985192 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -33.084 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: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -341.343559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.343559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.343559 (E_RNA) where: Base-Base interactions energy: -244.093 where: short stacking energy: -97.878 Base-Backbone interact. energy: -0.242 local terms energy: -97.009068 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -23.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -341.005876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.005876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.005876 (E_RNA) where: Base-Base interactions energy: -241.911 where: short stacking energy: -99.081 Base-Backbone interact. energy: -0.308 local terms energy: -98.786951 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -12.902 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -20.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -360.484210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.484210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.484210 (E_RNA) where: Base-Base interactions energy: -242.383 where: short stacking energy: -111.030 Base-Backbone interact. energy: 0.505 local terms energy: -118.606832 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -30.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -354.272652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.272652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.272652 (E_RNA) where: Base-Base interactions energy: -245.447 where: short stacking energy: -101.157 Base-Backbone interact. energy: -0.630 local terms energy: -108.195892 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -30.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -281.212541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.212541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.212541 (E_RNA) where: Base-Base interactions energy: -185.714 where: short stacking energy: -82.384 Base-Backbone interact. energy: -0.505 local terms energy: -94.993822 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -18.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -263.761851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.761851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.761851 (E_RNA) where: Base-Base interactions energy: -167.338 where: short stacking energy: -78.828 Base-Backbone interact. energy: -0.031 local terms energy: -96.392786 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -16.414 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: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -262.825639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.825639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.825639 (E_RNA) where: Base-Base interactions energy: -176.400 where: short stacking energy: -68.218 Base-Backbone interact. energy: -0.563 local terms energy: -85.862215 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -17.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -124.304689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.304689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.304689 (E_RNA) where: Base-Base interactions energy: -63.051 where: short stacking energy: -37.056 Base-Backbone interact. energy: -0.652 local terms energy: -60.601851 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -11.288 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -0.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -381.812234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.812234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.812234 (E_RNA) where: Base-Base interactions energy: -256.743 where: short stacking energy: -115.064 Base-Backbone interact. energy: -1.138 local terms energy: -123.931184 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -32.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -374.444521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.444521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.444521 (E_RNA) where: Base-Base interactions energy: -251.431 where: short stacking energy: -118.150 Base-Backbone interact. energy: 0.290 local terms energy: -123.303760 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -29.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -365.063145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.063145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.063145 (E_RNA) where: Base-Base interactions energy: -254.288 where: short stacking energy: -107.736 Base-Backbone interact. energy: -0.061 local terms energy: -110.713908 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -23.455 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: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -336.497219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.497219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.497219 (E_RNA) where: Base-Base interactions energy: -232.618 where: short stacking energy: -98.437 Base-Backbone interact. energy: -0.308 local terms energy: -103.571099 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -26.675 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: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -345.684735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.684735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.684735 (E_RNA) where: Base-Base interactions energy: -239.857 where: short stacking energy: -107.449 Base-Backbone interact. energy: -0.448 local terms energy: -105.379852 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -6.833 tors. eta vs tors. theta energy: -29.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -346.292347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.292347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.292347 (E_RNA) where: Base-Base interactions energy: -239.765 where: short stacking energy: -103.999 Base-Backbone interact. energy: 0.543 local terms energy: -107.070526 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -24.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -281.084833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.084833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.084833 (E_RNA) where: Base-Base interactions energy: -183.162 where: short stacking energy: -87.864 Base-Backbone interact. energy: -0.266 local terms energy: -97.656848 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -19.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -262.406644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.406644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.406644 (E_RNA) where: Base-Base interactions energy: -169.337 where: short stacking energy: -78.697 Base-Backbone interact. energy: -0.113 local terms energy: -92.956829 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -20.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -289.866725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.866725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.866725 (E_RNA) where: Base-Base interactions energy: -187.309 where: short stacking energy: -87.532 Base-Backbone interact. energy: -0.133 local terms energy: -102.424516 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -21.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -117.104979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.104979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.104979 (E_RNA) where: Base-Base interactions energy: -49.741 where: short stacking energy: -49.741 Base-Backbone interact. energy: -0.164 local terms energy: -67.200849 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -4.591 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: 299 Temperature: 0.900000 Total energy: -381.888630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.888630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.888630 (E_RNA) where: Base-Base interactions energy: -253.874 where: short stacking energy: -125.688 Base-Backbone interact. energy: -0.006 local terms energy: -128.008554 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -35.239 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: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -375.168362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.168362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.168362 (E_RNA) where: Base-Base interactions energy: -256.887 where: short stacking energy: -119.196 Base-Backbone interact. energy: -0.146 local terms energy: -118.134967 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -29.661 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: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -365.946259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.946259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.946259 (E_RNA) where: Base-Base interactions energy: -251.481 where: short stacking energy: -108.183 Base-Backbone interact. energy: -0.093 local terms energy: -114.372073 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -27.145 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: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -352.479723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.479723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.479723 (E_RNA) where: Base-Base interactions energy: -238.226 where: short stacking energy: -109.746 Base-Backbone interact. energy: -0.711 local terms energy: -113.542894 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -27.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -312.098179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.098179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.098179 (E_RNA) where: Base-Base interactions energy: -209.488 where: short stacking energy: -78.636 Base-Backbone interact. energy: 0.164 local terms energy: -102.773771 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -15.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -338.758350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.758350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.758350 (E_RNA) where: Base-Base interactions energy: -236.080 where: short stacking energy: -92.216 Base-Backbone interact. energy: -0.800 local terms energy: -101.878326 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -23.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -291.831595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.831595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.831595 (E_RNA) where: Base-Base interactions energy: -186.307 where: short stacking energy: -82.876 Base-Backbone interact. energy: 0.087 local terms energy: -105.611457 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -23.578 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: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -284.303089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.303089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.303089 (E_RNA) where: Base-Base interactions energy: -188.142 where: short stacking energy: -83.324 Base-Backbone interact. energy: -0.779 local terms energy: -95.382681 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -19.051 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: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -265.594512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.594512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.594512 (E_RNA) where: Base-Base interactions energy: -171.159 where: short stacking energy: -80.103 Base-Backbone interact. energy: -0.119 local terms energy: -94.316361 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -15.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -128.790820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.790820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.790820 (E_RNA) where: Base-Base interactions energy: -51.994 where: short stacking energy: -34.285 Base-Backbone interact. energy: -0.534 local terms energy: -76.263364 where: bonds (distance) C4'-P energy: -9.960 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -4.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -376.453577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.453577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.453577 (E_RNA) where: Base-Base interactions energy: -253.824 where: short stacking energy: -123.030 Base-Backbone interact. energy: -0.012 local terms energy: -122.617390 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -34.355 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: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -377.461645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.461645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.461645 (E_RNA) where: Base-Base interactions energy: -252.685 where: short stacking energy: -118.949 Base-Backbone interact. energy: -0.003 local terms energy: -124.773229 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -33.905 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: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -371.492237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.492237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.492237 (E_RNA) where: Base-Base interactions energy: -257.997 where: short stacking energy: -126.097 Base-Backbone interact. energy: -0.013 local terms energy: -113.481808 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -357.641561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.641561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.641561 (E_RNA) where: Base-Base interactions energy: -252.276 where: short stacking energy: -108.378 Base-Backbone interact. energy: 0.016 local terms energy: -105.381644 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -21.258 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: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -347.604030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.604030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.604030 (E_RNA) where: Base-Base interactions energy: -249.965 where: short stacking energy: -102.836 Base-Backbone interact. energy: 3.535 local terms energy: -101.174076 where: bonds (distance) C4'-P energy: -11.455 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -30.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -295.243309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.243309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.243309 (E_RNA) where: Base-Base interactions energy: -196.719 where: short stacking energy: -81.740 Base-Backbone interact. energy: -0.452 local terms energy: -98.072241 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -20.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -276.324714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.324714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.324714 (E_RNA) where: Base-Base interactions energy: -175.282 where: short stacking energy: -82.070 Base-Backbone interact. energy: -0.424 local terms energy: -100.619496 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -21.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -285.932102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.932102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.932102 (E_RNA) where: Base-Base interactions energy: -195.693 where: short stacking energy: -96.525 Base-Backbone interact. energy: -0.082 local terms energy: -90.156946 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -26.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -261.415316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.415316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.415316 (E_RNA) where: Base-Base interactions energy: -164.438 where: short stacking energy: -75.582 Base-Backbone interact. energy: -0.870 local terms energy: -96.107416 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -20.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -112.075875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.075875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.075875 (E_RNA) where: Base-Base interactions energy: -50.034 where: short stacking energy: -47.979 Base-Backbone interact. energy: -0.249 local terms energy: -61.792598 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -1.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -379.262699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.262699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.262699 (E_RNA) where: Base-Base interactions energy: -255.347 where: short stacking energy: -121.356 Base-Backbone interact. energy: -0.023 local terms energy: -123.893058 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -371.438315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.438315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.438315 (E_RNA) where: Base-Base interactions energy: -247.444 where: short stacking energy: -113.329 Base-Backbone interact. energy: 0.411 local terms energy: -124.406235 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -30.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -364.682606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.682606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.682606 (E_RNA) where: Base-Base interactions energy: -260.169 where: short stacking energy: -120.262 Base-Backbone interact. energy: -0.257 local terms energy: -104.255947 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -30.796 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: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -381.417599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.417599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.417599 (E_RNA) where: Base-Base interactions energy: -259.705 where: short stacking energy: -105.533 Base-Backbone interact. energy: -1.244 local terms energy: -120.468897 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -31.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -349.046829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.046829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.046829 (E_RNA) where: Base-Base interactions energy: -246.992 where: short stacking energy: -108.499 Base-Backbone interact. energy: -0.216 local terms energy: -101.838815 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -23.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -292.224988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.224988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.224988 (E_RNA) where: Base-Base interactions energy: -199.618 where: short stacking energy: -97.515 Base-Backbone interact. energy: -0.790 local terms energy: -91.816688 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -19.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -264.114440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.114440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.114440 (E_RNA) where: Base-Base interactions energy: -165.357 where: short stacking energy: -78.420 Base-Backbone interact. energy: -0.196 local terms energy: -98.561691 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -20.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -274.942847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.942847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.942847 (E_RNA) where: Base-Base interactions energy: -182.354 where: short stacking energy: -82.631 Base-Backbone interact. energy: -0.201 local terms energy: -92.387972 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -27.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -289.533009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.533009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.533009 (E_RNA) where: Base-Base interactions energy: -194.975 where: short stacking energy: -98.001 Base-Backbone interact. energy: -0.734 local terms energy: -93.823841 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -24.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -123.733199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.733199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.733199 (E_RNA) where: Base-Base interactions energy: -51.806 where: short stacking energy: -47.256 Base-Backbone interact. energy: 1.688 local terms energy: -73.615045 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -8.695 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: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -384.842124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.842124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.842124 (E_RNA) where: Base-Base interactions energy: -259.492 where: short stacking energy: -123.234 Base-Backbone interact. energy: -0.186 local terms energy: -125.163613 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -359.700788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.700788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.700788 (E_RNA) where: Base-Base interactions energy: -242.575 where: short stacking energy: -108.969 Base-Backbone interact. energy: 0.599 local terms energy: -117.725052 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -29.835 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: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -363.825542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.825542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.825542 (E_RNA) where: Base-Base interactions energy: -254.539 where: short stacking energy: -113.725 Base-Backbone interact. energy: 0.302 local terms energy: -109.588648 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -29.397 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: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -369.077750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.077750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.077750 (E_RNA) where: Base-Base interactions energy: -258.411 where: short stacking energy: -99.787 Base-Backbone interact. energy: -0.896 local terms energy: -109.770873 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -27.642 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: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -341.198879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.198879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.198879 (E_RNA) where: Base-Base interactions energy: -237.764 where: short stacking energy: -97.426 Base-Backbone interact. energy: -0.330 local terms energy: -103.105253 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -24.747 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: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -297.332615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.332615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.332615 (E_RNA) where: Base-Base interactions energy: -197.396 where: short stacking energy: -87.771 Base-Backbone interact. energy: -0.181 local terms energy: -99.755609 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -22.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -282.775792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.775792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.775792 (E_RNA) where: Base-Base interactions energy: -182.875 where: short stacking energy: -82.951 Base-Backbone interact. energy: -0.106 local terms energy: -99.795006 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -21.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -254.442012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.442012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.442012 (E_RNA) where: Base-Base interactions energy: -162.479 where: short stacking energy: -68.603 Base-Backbone interact. energy: -0.079 local terms energy: -91.884120 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -16.582 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: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -283.927687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.927687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.927687 (E_RNA) where: Base-Base interactions energy: -190.503 where: short stacking energy: -96.228 Base-Backbone interact. energy: -0.136 local terms energy: -93.288391 where: bonds (distance) C4'-P energy: -12.180 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -26.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -115.629608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.629608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.629608 (E_RNA) where: Base-Base interactions energy: -36.025 where: short stacking energy: -33.991 Base-Backbone interact. energy: -0.434 local terms energy: -79.170038 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -3.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -384.777630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.777630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.777630 (E_RNA) where: Base-Base interactions energy: -256.317 where: short stacking energy: -124.480 Base-Backbone interact. energy: -0.787 local terms energy: -127.674299 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -371.322878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.322878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.322878 (E_RNA) where: Base-Base interactions energy: -246.193 where: short stacking energy: -115.377 Base-Backbone interact. energy: -0.678 local terms energy: -124.452285 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -30.170 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: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -367.959036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.959036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.959036 (E_RNA) where: Base-Base interactions energy: -250.706 where: short stacking energy: -113.658 Base-Backbone interact. energy: -0.479 local terms energy: -116.774304 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -32.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -377.243540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.243540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.243540 (E_RNA) where: Base-Base interactions energy: -263.208 where: short stacking energy: -109.953 Base-Backbone interact. energy: -0.483 local terms energy: -113.553031 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -29.293 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: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -338.017576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.017576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.017576 (E_RNA) where: Base-Base interactions energy: -236.982 where: short stacking energy: -94.826 Base-Backbone interact. energy: 0.088 local terms energy: -101.123393 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -24.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -311.362065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.362065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.362065 (E_RNA) where: Base-Base interactions energy: -200.547 where: short stacking energy: -97.573 Base-Backbone interact. energy: -0.057 local terms energy: -110.757702 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -29.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -275.182063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.182063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.182063 (E_RNA) where: Base-Base interactions energy: -178.303 where: short stacking energy: -84.662 Base-Backbone interact. energy: -0.462 local terms energy: -96.416999 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -18.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -287.687903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.687903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.687903 (E_RNA) where: Base-Base interactions energy: -186.338 where: short stacking energy: -69.617 Base-Backbone interact. energy: 0.917 local terms energy: -102.266901 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -21.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -254.002276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.002276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.002276 (E_RNA) where: Base-Base interactions energy: -164.299 where: short stacking energy: -75.526 Base-Backbone interact. energy: 0.526 local terms energy: -90.228556 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -17.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -117.013648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.013648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.013648 (E_RNA) where: Base-Base interactions energy: -48.132 where: short stacking energy: -45.588 Base-Backbone interact. energy: -0.088 local terms energy: -68.793502 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -11.711 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -5.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -384.833167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.833167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.833167 (E_RNA) where: Base-Base interactions energy: -260.710 where: short stacking energy: -125.517 Base-Backbone interact. energy: 0.952 local terms energy: -125.074299 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -33.967 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: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -377.783236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.783236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.783236 (E_RNA) where: Base-Base interactions energy: -253.737 where: short stacking energy: -116.595 Base-Backbone interact. energy: -0.017 local terms energy: -124.029809 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -32.673 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: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -364.398067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.398067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.398067 (E_RNA) where: Base-Base interactions energy: -250.657 where: short stacking energy: -115.166 Base-Backbone interact. energy: -0.014 local terms energy: -113.726474 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -31.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -360.223057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.223057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.223057 (E_RNA) where: Base-Base interactions energy: -253.632 where: short stacking energy: -111.862 Base-Backbone interact. energy: -0.248 local terms energy: -106.343353 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -28.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -311.931610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.931610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.931610 (E_RNA) where: Base-Base interactions energy: -211.098 where: short stacking energy: -96.337 Base-Backbone interact. energy: -0.125 local terms energy: -100.708265 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -10.472 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: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -322.782653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.782653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.782653 (E_RNA) where: Base-Base interactions energy: -216.549 where: short stacking energy: -95.417 Base-Backbone interact. energy: -0.991 local terms energy: -105.243241 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -22.608 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: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -287.058750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.058750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.058750 (E_RNA) where: Base-Base interactions energy: -192.283 where: short stacking energy: -65.877 Base-Backbone interact. energy: -0.451 local terms energy: -94.325176 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -17.954 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: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -287.464938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.464938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.464938 (E_RNA) where: Base-Base interactions energy: -194.292 where: short stacking energy: -88.436 Base-Backbone interact. energy: 0.273 local terms energy: -93.445394 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -11.931 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -23.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -268.223944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.223944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.223944 (E_RNA) where: Base-Base interactions energy: -176.220 where: short stacking energy: -77.859 Base-Backbone interact. energy: -0.303 local terms energy: -91.701024 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -16.552 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: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -110.613836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.613836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.613836 (E_RNA) where: Base-Base interactions energy: -44.712 where: short stacking energy: -30.824 Base-Backbone interact. energy: -0.392 local terms energy: -65.509231 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: 1.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -379.675411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.675411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.675411 (E_RNA) where: Base-Base interactions energy: -246.787 where: short stacking energy: -120.465 Base-Backbone interact. energy: -0.034 local terms energy: -132.854569 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -37.078 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: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -368.383815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.383815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.383815 (E_RNA) where: Base-Base interactions energy: -246.636 where: short stacking energy: -111.100 Base-Backbone interact. energy: -0.053 local terms energy: -121.694083 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -33.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -365.792630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.792630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.792630 (E_RNA) where: Base-Base interactions energy: -248.767 where: short stacking energy: -118.663 Base-Backbone interact. energy: -0.590 local terms energy: -116.435744 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -32.317 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: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -361.968700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.968700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.968700 (E_RNA) where: Base-Base interactions energy: -249.920 where: short stacking energy: -97.294 Base-Backbone interact. energy: 0.337 local terms energy: -112.385523 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -29.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -309.664252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.664252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.664252 (E_RNA) where: Base-Base interactions energy: -210.188 where: short stacking energy: -95.177 Base-Backbone interact. energy: 0.220 local terms energy: -99.696177 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -10.712 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: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -321.531931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.531931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.531931 (E_RNA) where: Base-Base interactions energy: -220.500 where: short stacking energy: -86.521 Base-Backbone interact. energy: 1.074 local terms energy: -102.105971 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -16.919 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: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -289.646183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.646183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.646183 (E_RNA) where: Base-Base interactions energy: -197.277 where: short stacking energy: -81.045 Base-Backbone interact. energy: -0.062 local terms energy: -92.307190 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -13.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -289.436113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.436113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.436113 (E_RNA) where: Base-Base interactions energy: -178.088 where: short stacking energy: -80.015 Base-Backbone interact. energy: 0.456 local terms energy: -111.803561 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -14.797 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: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -270.535504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.535504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.535504 (E_RNA) where: Base-Base interactions energy: -170.606 where: short stacking energy: -83.595 Base-Backbone interact. energy: -0.197 local terms energy: -99.732665 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -25.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -117.395587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.395587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.395587 (E_RNA) where: Base-Base interactions energy: -40.434 where: short stacking energy: -34.279 Base-Backbone interact. energy: -0.144 local terms energy: -76.817116 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -2.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -385.031351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.031351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.031351 (E_RNA) where: Base-Base interactions energy: -256.622 where: short stacking energy: -123.687 Base-Backbone interact. energy: -0.728 local terms energy: -127.681905 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -33.843 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: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -373.050181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.050181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.050181 (E_RNA) where: Base-Base interactions energy: -247.844 where: short stacking energy: -121.148 Base-Backbone interact. energy: -0.291 local terms energy: -124.915029 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -36.777 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: 306 Temperature: 1.000000 Total energy: -363.674804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.674804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.674804 (E_RNA) where: Base-Base interactions energy: -253.338 where: short stacking energy: -93.381 Base-Backbone interact. energy: -0.472 local terms energy: -109.864657 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -24.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -351.015313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.015313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.015313 (E_RNA) where: Base-Base interactions energy: -242.943 where: short stacking energy: -100.246 Base-Backbone interact. energy: -0.493 local terms energy: -107.578816 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -26.739 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: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -323.664809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.664809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.664809 (E_RNA) where: Base-Base interactions energy: -228.526 where: short stacking energy: -88.636 Base-Backbone interact. energy: -0.103 local terms energy: -95.034943 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -15.763 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: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -335.299707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.299707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.299707 (E_RNA) where: Base-Base interactions energy: -219.363 where: short stacking energy: -109.700 Base-Backbone interact. energy: -0.072 local terms energy: -115.864430 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -31.534 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: 306 Temperature: 1.200000 Total energy: -284.152388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.152388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.152388 (E_RNA) where: Base-Base interactions energy: -199.842 where: short stacking energy: -73.613 Base-Backbone interact. energy: -0.664 local terms energy: -83.646555 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -17.986 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: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -268.022491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.022491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.022491 (E_RNA) where: Base-Base interactions energy: -169.168 where: short stacking energy: -74.010 Base-Backbone interact. energy: -0.226 local terms energy: -98.628247 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -16.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -255.666244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.666244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.666244 (E_RNA) where: Base-Base interactions energy: -168.851 where: short stacking energy: -85.875 Base-Backbone interact. energy: -0.301 local terms energy: -86.514085 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -4.948 tors. eta vs tors. theta energy: -18.558 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: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -121.353544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.353544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.353544 (E_RNA) where: Base-Base interactions energy: -55.292 where: short stacking energy: -31.477 Base-Backbone interact. energy: 0.156 local terms energy: -66.217541 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -5.503 tors. eta vs tors. theta energy: -6.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -386.052809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.052809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.052809 (E_RNA) where: Base-Base interactions energy: -258.528 where: short stacking energy: -124.177 Base-Backbone interact. energy: -0.245 local terms energy: -127.280343 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -35.973 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: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -381.054252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.054252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.054252 (E_RNA) where: Base-Base interactions energy: -259.443 where: short stacking energy: -111.895 Base-Backbone interact. energy: -0.192 local terms energy: -121.419256 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -31.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -374.318208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.318208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.318208 (E_RNA) where: Base-Base interactions energy: -252.569 where: short stacking energy: -118.465 Base-Backbone interact. energy: -0.001 local terms energy: -121.748542 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -32.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -348.298602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.298602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.298602 (E_RNA) where: Base-Base interactions energy: -240.483 where: short stacking energy: -105.983 Base-Backbone interact. energy: -0.011 local terms energy: -107.804584 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -23.531 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: 307 Temperature: 1.100000 Total energy: -358.181531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.181531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.181531 (E_RNA) where: Base-Base interactions energy: -242.348 where: short stacking energy: -111.889 Base-Backbone interact. energy: -0.072 local terms energy: -115.761094 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -31.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -316.029330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.029330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.029330 (E_RNA) where: Base-Base interactions energy: -206.794 where: short stacking energy: -102.034 Base-Backbone interact. energy: 0.988 local terms energy: -110.223197 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -25.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -306.461515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.461515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.461515 (E_RNA) where: Base-Base interactions energy: -208.006 where: short stacking energy: -76.920 Base-Backbone interact. energy: 0.593 local terms energy: -99.048685 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -17.389 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: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -289.684416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.684416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.684416 (E_RNA) where: Base-Base interactions energy: -188.088 where: short stacking energy: -81.977 Base-Backbone interact. energy: -0.130 local terms energy: -101.466237 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -20.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -234.315030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.315030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.315030 (E_RNA) where: Base-Base interactions energy: -149.546 where: short stacking energy: -70.874 Base-Backbone interact. energy: -0.597 local terms energy: -84.171654 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -12.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -125.977226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.977226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.977226 (E_RNA) where: Base-Base interactions energy: -47.283 where: short stacking energy: -31.574 Base-Backbone interact. energy: -0.359 local terms energy: -78.335421 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -0.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -392.995183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.995183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.995183 (E_RNA) where: Base-Base interactions energy: -274.268 where: short stacking energy: -102.694 Base-Backbone interact. energy: -0.032 local terms energy: -118.694810 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -26.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -380.493215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.493215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.493215 (E_RNA) where: Base-Base interactions energy: -266.306 where: short stacking energy: -126.634 Base-Backbone interact. energy: -0.021 local terms energy: -114.165878 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -32.222 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: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -369.419505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.419505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.419505 (E_RNA) where: Base-Base interactions energy: -254.915 where: short stacking energy: -116.792 Base-Backbone interact. energy: -0.092 local terms energy: -114.412112 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -22.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -363.941759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.941759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.941759 (E_RNA) where: Base-Base interactions energy: -252.290 where: short stacking energy: -115.989 Base-Backbone interact. energy: -0.049 local terms energy: -111.603261 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -31.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -345.970019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.970019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.970019 (E_RNA) where: Base-Base interactions energy: -232.775 where: short stacking energy: -102.774 Base-Backbone interact. energy: -0.018 local terms energy: -113.176988 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -32.641 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: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -317.223897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.223897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.223897 (E_RNA) where: Base-Base interactions energy: -218.703 where: short stacking energy: -97.431 Base-Backbone interact. energy: -0.281 local terms energy: -98.239845 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -23.658 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: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -258.371376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.371376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.371376 (E_RNA) where: Base-Base interactions energy: -165.142 where: short stacking energy: -71.134 Base-Backbone interact. energy: -0.209 local terms energy: -93.020435 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -16.948 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: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -291.316666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.316666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.316666 (E_RNA) where: Base-Base interactions energy: -195.035 where: short stacking energy: -75.531 Base-Backbone interact. energy: -0.248 local terms energy: -96.033997 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -17.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -232.709766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.709766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.709766 (E_RNA) where: Base-Base interactions energy: -161.933 where: short stacking energy: -71.144 Base-Backbone interact. energy: 5.821 local terms energy: -76.598198 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -11.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -114.216896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.216896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.216896 (E_RNA) where: Base-Base interactions energy: -37.634 where: short stacking energy: -37.634 Base-Backbone interact. energy: -1.374 local terms energy: -75.209038 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -5.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -397.496747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.496747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.496747 (E_RNA) where: Base-Base interactions energy: -280.833 where: short stacking energy: -104.492 Base-Backbone interact. energy: -0.624 local terms energy: -116.039359 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -31.907 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: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -381.812592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.812592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.812592 (E_RNA) where: Base-Base interactions energy: -255.266 where: short stacking energy: -118.038 Base-Backbone interact. energy: -0.063 local terms energy: -126.483388 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -32.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -347.090240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.090240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.090240 (E_RNA) where: Base-Base interactions energy: -234.251 where: short stacking energy: -111.408 Base-Backbone interact. energy: -0.070 local terms energy: -112.769617 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -25.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -352.585502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.585502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.585502 (E_RNA) where: Base-Base interactions energy: -241.399 where: short stacking energy: -116.169 Base-Backbone interact. energy: -0.862 local terms energy: -110.324748 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -28.350 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: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -355.506647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.506647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.506647 (E_RNA) where: Base-Base interactions energy: -238.342 where: short stacking energy: -103.950 Base-Backbone interact. energy: -0.128 local terms energy: -117.037144 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -26.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -330.071549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.071549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.071549 (E_RNA) where: Base-Base interactions energy: -225.241 where: short stacking energy: -107.000 Base-Backbone interact. energy: -0.152 local terms energy: -104.678699 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -14.510 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -31.537 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: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -278.692817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.692817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.692817 (E_RNA) where: Base-Base interactions energy: -172.779 where: short stacking energy: -76.130 Base-Backbone interact. energy: -0.174 local terms energy: -105.740424 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -25.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -235.193460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.193460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.193460 (E_RNA) where: Base-Base interactions energy: -148.777 where: short stacking energy: -69.810 Base-Backbone interact. energy: -0.454 local terms energy: -85.962543 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -10.757 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: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -262.050035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.050035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.050035 (E_RNA) where: Base-Base interactions energy: -171.495 where: short stacking energy: -76.603 Base-Backbone interact. energy: 0.107 local terms energy: -90.662156 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -12.089 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: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -121.168727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.168727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.168727 (E_RNA) where: Base-Base interactions energy: -64.430 where: short stacking energy: -54.076 Base-Backbone interact. energy: -0.298 local terms energy: -56.440842 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -9.304 flat angles C4'-P-C4' energy: -12.629 flat angles P-C4'-P energy: -12.239 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: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -387.729595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.729595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.729595 (E_RNA) where: Base-Base interactions energy: -268.351 where: short stacking energy: -124.619 Base-Backbone interact. energy: -0.017 local terms energy: -119.361816 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -32.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -378.355803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.355803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.355803 (E_RNA) where: Base-Base interactions energy: -260.021 where: short stacking energy: -100.663 Base-Backbone interact. energy: -0.511 local terms energy: -117.824134 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -25.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -358.184122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.184122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.184122 (E_RNA) where: Base-Base interactions energy: -248.509 where: short stacking energy: -110.251 Base-Backbone interact. energy: -0.063 local terms energy: -109.612280 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -26.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -338.251550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.251550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.251550 (E_RNA) where: Base-Base interactions energy: -230.561 where: short stacking energy: -105.532 Base-Backbone interact. energy: 0.726 local terms energy: -108.416313 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -22.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -342.809569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.809569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.809569 (E_RNA) where: Base-Base interactions energy: -229.854 where: short stacking energy: -103.399 Base-Backbone interact. energy: -0.257 local terms energy: -112.699273 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -26.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -322.286560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.286560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.286560 (E_RNA) where: Base-Base interactions energy: -218.334 where: short stacking energy: -91.841 Base-Backbone interact. energy: -0.380 local terms energy: -103.573162 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -23.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -280.895489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.895489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.895489 (E_RNA) where: Base-Base interactions energy: -194.273 where: short stacking energy: -90.850 Base-Backbone interact. energy: -0.161 local terms energy: -86.461854 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -19.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -253.447152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.447152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.447152 (E_RNA) where: Base-Base interactions energy: -158.089 where: short stacking energy: -75.953 Base-Backbone interact. energy: -0.367 local terms energy: -94.990831 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -14.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -236.634696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.634696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.634696 (E_RNA) where: Base-Base interactions energy: -140.812 where: short stacking energy: -60.463 Base-Backbone interact. energy: -0.168 local terms energy: -95.655110 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -14.317 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: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -115.778554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.778554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.778554 (E_RNA) where: Base-Base interactions energy: -45.895 where: short stacking energy: -29.488 Base-Backbone interact. energy: -0.582 local terms energy: -69.302133 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -5.527 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: 1, replica: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -395.060223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.060223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.060223 (E_RNA) where: Base-Base interactions energy: -266.682 where: short stacking energy: -133.727 Base-Backbone interact. energy: -0.159 local terms energy: -128.219745 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -35.981 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: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -383.999114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.999114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.999114 (E_RNA) where: Base-Base interactions energy: -271.612 where: short stacking energy: -107.250 Base-Backbone interact. energy: -0.858 local terms energy: -111.528771 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -28.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -361.085392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.085392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.085392 (E_RNA) where: Base-Base interactions energy: -248.959 where: short stacking energy: -120.317 Base-Backbone interact. energy: -0.402 local terms energy: -111.723745 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -31.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -349.851429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.851429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.851429 (E_RNA) where: Base-Base interactions energy: -232.047 where: short stacking energy: -110.600 Base-Backbone interact. energy: -0.998 local terms energy: -116.805850 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -27.568 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: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -339.549617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.549617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.549617 (E_RNA) where: Base-Base interactions energy: -240.518 where: short stacking energy: -106.499 Base-Backbone interact. energy: -0.654 local terms energy: -98.377791 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -18.035 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: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -326.476397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.476397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.476397 (E_RNA) where: Base-Base interactions energy: -216.006 where: short stacking energy: -98.788 Base-Backbone interact. energy: -0.073 local terms energy: -110.397979 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -27.960 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: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -263.349518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.349518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.349518 (E_RNA) where: Base-Base interactions energy: -171.760 where: short stacking energy: -82.472 Base-Backbone interact. energy: 0.133 local terms energy: -91.722344 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -19.099 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: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -236.622964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.622964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.622964 (E_RNA) where: Base-Base interactions energy: -151.659 where: short stacking energy: -76.107 Base-Backbone interact. energy: 0.596 local terms energy: -85.559238 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -11.406 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: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -261.006832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.006832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.006832 (E_RNA) where: Base-Base interactions energy: -178.833 where: short stacking energy: -77.141 Base-Backbone interact. energy: -0.366 local terms energy: -81.807766 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -11.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -117.228763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.228763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.228763 (E_RNA) where: Base-Base interactions energy: -43.497 where: short stacking energy: -42.823 Base-Backbone interact. energy: -0.349 local terms energy: -73.382628 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -1.220 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: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -396.663459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.663459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.663459 (E_RNA) where: Base-Base interactions energy: -267.181 where: short stacking energy: -114.263 Base-Backbone interact. energy: -0.861 local terms energy: -128.621960 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -31.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -383.685835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.685835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.685835 (E_RNA) where: Base-Base interactions energy: -256.078 where: short stacking energy: -128.724 Base-Backbone interact. energy: -0.732 local terms energy: -126.875914 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -370.997351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.997351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.997351 (E_RNA) where: Base-Base interactions energy: -249.360 where: short stacking energy: -105.652 Base-Backbone interact. energy: -0.113 local terms energy: -121.524584 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -30.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -367.631763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.631763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.631763 (E_RNA) where: Base-Base interactions energy: -251.134 where: short stacking energy: -117.231 Base-Backbone interact. energy: -0.149 local terms energy: -116.348324 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -31.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -347.708599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.708599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.708599 (E_RNA) where: Base-Base interactions energy: -247.087 where: short stacking energy: -109.051 Base-Backbone interact. energy: -0.063 local terms energy: -100.558711 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -23.650 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: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -319.307823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.307823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.307823 (E_RNA) where: Base-Base interactions energy: -209.457 where: short stacking energy: -92.749 Base-Backbone interact. energy: -0.368 local terms energy: -109.483271 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -24.872 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: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -251.886039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.886039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.886039 (E_RNA) where: Base-Base interactions energy: -161.132 where: short stacking energy: -68.937 Base-Backbone interact. energy: 0.403 local terms energy: -91.157096 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -17.184 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: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -261.054252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.054252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.054252 (E_RNA) where: Base-Base interactions energy: -167.061 where: short stacking energy: -74.584 Base-Backbone interact. energy: -0.128 local terms energy: -93.864869 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -17.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -288.028782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.028782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.028782 (E_RNA) where: Base-Base interactions energy: -207.046 where: short stacking energy: -84.199 Base-Backbone interact. energy: -0.260 local terms energy: -80.723198 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -14.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -111.162749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.162749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.162749 (E_RNA) where: Base-Base interactions energy: -44.233 where: short stacking energy: -40.756 Base-Backbone interact. energy: -0.106 local terms energy: -66.823337 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -5.362 tors. eta vs tors. theta energy: 0.058 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: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -398.391942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.391942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.391942 (E_RNA) where: Base-Base interactions energy: -278.363 where: short stacking energy: -120.292 Base-Backbone interact. energy: -0.729 local terms energy: -119.300134 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -32.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -375.457669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.457669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.457669 (E_RNA) where: Base-Base interactions energy: -252.524 where: short stacking energy: -117.560 Base-Backbone interact. energy: -0.086 local terms energy: -122.846960 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -34.644 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: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -365.651632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.651632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.651632 (E_RNA) where: Base-Base interactions energy: -242.020 where: short stacking energy: -112.976 Base-Backbone interact. energy: -0.441 local terms energy: -123.190741 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -32.334 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: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -344.383761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.383761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.383761 (E_RNA) where: Base-Base interactions energy: -234.183 where: short stacking energy: -112.030 Base-Backbone interact. energy: -0.271 local terms energy: -109.929288 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -27.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -347.616930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.616930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.616930 (E_RNA) where: Base-Base interactions energy: -240.637 where: short stacking energy: -105.977 Base-Backbone interact. energy: -0.140 local terms energy: -106.839396 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -22.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -290.322099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.322099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.322099 (E_RNA) where: Base-Base interactions energy: -193.650 where: short stacking energy: -88.581 Base-Backbone interact. energy: -0.179 local terms energy: -96.492479 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -23.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -276.531030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.531030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.531030 (E_RNA) where: Base-Base interactions energy: -190.923 where: short stacking energy: -79.005 Base-Backbone interact. energy: -0.349 local terms energy: -85.259985 where: bonds (distance) C4'-P energy: -10.256 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -17.841 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: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -272.228945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.228945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.228945 (E_RNA) where: Base-Base interactions energy: -182.593 where: short stacking energy: -71.392 Base-Backbone interact. energy: -0.455 local terms energy: -89.180614 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -15.921 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: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -271.346906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.346906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.346906 (E_RNA) where: Base-Base interactions energy: -180.156 where: short stacking energy: -80.161 Base-Backbone interact. energy: -0.044 local terms energy: -91.146337 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -17.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -105.231998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.231998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.231998 (E_RNA) where: Base-Base interactions energy: -32.780 where: short stacking energy: -29.565 Base-Backbone interact. energy: -0.174 local terms energy: -72.278789 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: 1.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -373.296888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.296888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.296888 (E_RNA) where: Base-Base interactions energy: -248.398 where: short stacking energy: -120.665 Base-Backbone interact. energy: -0.079 local terms energy: -124.820120 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -391.103810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.103810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.103810 (E_RNA) where: Base-Base interactions energy: -275.047 where: short stacking energy: -114.468 Base-Backbone interact. energy: -0.364 local terms energy: -115.692222 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -349.787021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.787021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.787021 (E_RNA) where: Base-Base interactions energy: -235.885 where: short stacking energy: -108.057 Base-Backbone interact. energy: -0.893 local terms energy: -113.009023 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -28.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -360.579766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.579766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.579766 (E_RNA) where: Base-Base interactions energy: -246.587 where: short stacking energy: -116.946 Base-Backbone interact. energy: -0.244 local terms energy: -113.748840 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -29.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -351.967397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.967397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.967397 (E_RNA) where: Base-Base interactions energy: -240.484 where: short stacking energy: -99.057 Base-Backbone interact. energy: -0.132 local terms energy: -111.351067 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -26.340 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: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -301.313273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.313273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.313273 (E_RNA) where: Base-Base interactions energy: -198.316 where: short stacking energy: -86.712 Base-Backbone interact. energy: -0.372 local terms energy: -102.625414 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -23.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -297.798742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.798742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.798742 (E_RNA) where: Base-Base interactions energy: -198.195 where: short stacking energy: -88.573 Base-Backbone interact. energy: -0.133 local terms energy: -99.471224 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -12.381 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -25.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -255.150534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.150534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.150534 (E_RNA) where: Base-Base interactions energy: -167.282 where: short stacking energy: -71.655 Base-Backbone interact. energy: -0.260 local terms energy: -87.608130 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -18.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -268.828086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.828086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.828086 (E_RNA) where: Base-Base interactions energy: -169.546 where: short stacking energy: -75.905 Base-Backbone interact. energy: -0.010 local terms energy: -99.272675 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -19.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -113.240440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.240440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.240440 (E_RNA) where: Base-Base interactions energy: -34.378 where: short stacking energy: -34.378 Base-Backbone interact. energy: 0.624 local terms energy: -79.486352 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -8.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -373.753432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.753432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.753432 (E_RNA) where: Base-Base interactions energy: -253.186 where: short stacking energy: -121.525 Base-Backbone interact. energy: -0.648 local terms energy: -119.919606 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -32.436 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: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -350.993703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.993703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.993703 (E_RNA) where: Base-Base interactions energy: -237.273 where: short stacking energy: -113.482 Base-Backbone interact. energy: -0.101 local terms energy: -113.619222 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -27.336 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: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -370.117693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.117693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.117693 (E_RNA) where: Base-Base interactions energy: -251.028 where: short stacking energy: -94.038 Base-Backbone interact. energy: -0.873 local terms energy: -118.216556 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -25.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -356.060672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.060672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.060672 (E_RNA) where: Base-Base interactions energy: -243.949 where: short stacking energy: -116.210 Base-Backbone interact. energy: -0.059 local terms energy: -112.052641 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -28.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -335.030836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.030836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.030836 (E_RNA) where: Base-Base interactions energy: -234.313 where: short stacking energy: -97.121 Base-Backbone interact. energy: -0.547 local terms energy: -100.171001 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -19.473 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: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -310.622812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.622812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.622812 (E_RNA) where: Base-Base interactions energy: -207.926 where: short stacking energy: -97.367 Base-Backbone interact. energy: -0.113 local terms energy: -102.584420 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -24.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -290.690532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.690532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.690532 (E_RNA) where: Base-Base interactions energy: -191.062 where: short stacking energy: -75.191 Base-Backbone interact. energy: 0.079 local terms energy: -99.707699 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -13.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -260.747483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.747483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.747483 (E_RNA) where: Base-Base interactions energy: -163.899 where: short stacking energy: -79.005 Base-Backbone interact. energy: -0.039 local terms energy: -96.809424 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -19.473 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: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -248.434096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.434096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.434096 (E_RNA) where: Base-Base interactions energy: -158.575 where: short stacking energy: -68.215 Base-Backbone interact. energy: -0.329 local terms energy: -89.530335 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -15.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -106.711634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.711634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.711634 (E_RNA) where: Base-Base interactions energy: -39.288 where: short stacking energy: -38.921 Base-Backbone interact. energy: -1.394 local terms energy: -66.029249 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -1.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -366.239491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.239491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.239491 (E_RNA) where: Base-Base interactions energy: -244.879 where: short stacking energy: -116.595 Base-Backbone interact. energy: -0.100 local terms energy: -121.260147 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -32.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -360.661101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.661101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.661101 (E_RNA) where: Base-Base interactions energy: -243.713 where: short stacking energy: -114.922 Base-Backbone interact. energy: -0.689 local terms energy: -116.259699 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -32.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -384.114110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.114110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.114110 (E_RNA) where: Base-Base interactions energy: -259.012 where: short stacking energy: -116.419 Base-Backbone interact. energy: -0.801 local terms energy: -124.301271 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -33.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -364.937577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.937577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.937577 (E_RNA) where: Base-Base interactions energy: -243.190 where: short stacking energy: -113.352 Base-Backbone interact. energy: 0.684 local terms energy: -122.431305 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -351.928315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.928315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.928315 (E_RNA) where: Base-Base interactions energy: -235.657 where: short stacking energy: -102.129 Base-Backbone interact. energy: -0.134 local terms energy: -116.137158 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -27.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -315.758294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.758294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.758294 (E_RNA) where: Base-Base interactions energy: -210.254 where: short stacking energy: -102.133 Base-Backbone interact. energy: 0.877 local terms energy: -106.382214 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -30.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -286.001927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.001927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.001927 (E_RNA) where: Base-Base interactions energy: -190.358 where: short stacking energy: -75.599 Base-Backbone interact. energy: -0.303 local terms energy: -95.340675 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -15.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -288.232446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.232446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.232446 (E_RNA) where: Base-Base interactions energy: -193.581 where: short stacking energy: -94.976 Base-Backbone interact. energy: -0.214 local terms energy: -94.437641 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -24.076 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: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -240.774359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.774359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.774359 (E_RNA) where: Base-Base interactions energy: -153.779 where: short stacking energy: -78.635 Base-Backbone interact. energy: -0.209 local terms energy: -86.786598 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -12.114 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -15.033 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: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -104.483842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.483842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.483842 (E_RNA) where: Base-Base interactions energy: -31.667 where: short stacking energy: -27.825 Base-Backbone interact. energy: -0.453 local terms energy: -72.363434 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -16.233 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: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -378.794858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.794858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.794858 (E_RNA) where: Base-Base interactions energy: -254.522 where: short stacking energy: -121.824 Base-Backbone interact. energy: -0.444 local terms energy: -123.829670 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -30.941 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: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -394.701657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.701657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.701657 (E_RNA) where: Base-Base interactions energy: -265.926 where: short stacking energy: -115.089 Base-Backbone interact. energy: -0.797 local terms energy: -127.978310 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -33.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -361.698472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.698472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.698472 (E_RNA) where: Base-Base interactions energy: -236.173 where: short stacking energy: -120.294 Base-Backbone interact. energy: -2.549 local terms energy: -122.976129 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -36.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -353.584672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.584672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.584672 (E_RNA) where: Base-Base interactions energy: -237.929 where: short stacking energy: -102.460 Base-Backbone interact. energy: -0.029 local terms energy: -115.627279 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -23.445 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: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -344.537513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.537513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.537513 (E_RNA) where: Base-Base interactions energy: -231.369 where: short stacking energy: -115.181 Base-Backbone interact. energy: -0.043 local terms energy: -113.125749 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -31.933 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: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -305.023404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.023404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.023404 (E_RNA) where: Base-Base interactions energy: -204.616 where: short stacking energy: -88.018 Base-Backbone interact. energy: -0.258 local terms energy: -100.149926 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -23.506 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: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -296.319092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.319092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.319092 (E_RNA) where: Base-Base interactions energy: -193.864 where: short stacking energy: -83.345 Base-Backbone interact. energy: 0.208 local terms energy: -102.663238 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -16.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -275.845761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.845761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.845761 (E_RNA) where: Base-Base interactions energy: -176.957 where: short stacking energy: -73.877 Base-Backbone interact. energy: -0.657 local terms energy: -98.231121 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -18.127 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: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -248.102621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.102621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.102621 (E_RNA) where: Base-Base interactions energy: -159.248 where: short stacking energy: -71.564 Base-Backbone interact. energy: -0.288 local terms energy: -88.566718 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -11.628 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -13.608 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: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -108.853060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.853060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.853060 (E_RNA) where: Base-Base interactions energy: -29.812 where: short stacking energy: -29.667 Base-Backbone interact. energy: -0.080 local terms energy: -78.961031 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -12.392 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: 0.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -390.166044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.166044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.166044 (E_RNA) where: Base-Base interactions energy: -265.960 where: short stacking energy: -116.501 Base-Backbone interact. energy: -0.420 local terms energy: -123.786157 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -34.675 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: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -366.434385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.434385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.434385 (E_RNA) where: Base-Base interactions energy: -247.659 where: short stacking energy: -114.456 Base-Backbone interact. energy: -0.019 local terms energy: -118.756649 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -31.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -366.842883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.842883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.842883 (E_RNA) where: Base-Base interactions energy: -253.659 where: short stacking energy: -108.949 Base-Backbone interact. energy: -0.176 local terms energy: -113.008312 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -30.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -376.563747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.563747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.563747 (E_RNA) where: Base-Base interactions energy: -262.613 where: short stacking energy: -115.001 Base-Backbone interact. energy: 0.035 local terms energy: -113.986154 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -28.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -352.914177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.914177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.914177 (E_RNA) where: Base-Base interactions energy: -241.803 where: short stacking energy: -117.461 Base-Backbone interact. energy: -0.106 local terms energy: -111.004505 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -31.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -275.159226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.159226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.159226 (E_RNA) where: Base-Base interactions energy: -170.408 where: short stacking energy: -68.315 Base-Backbone interact. energy: -0.372 local terms energy: -104.379296 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -14.947 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: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -279.229632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.229632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.229632 (E_RNA) where: Base-Base interactions energy: -186.641 where: short stacking energy: -87.879 Base-Backbone interact. energy: -1.159 local terms energy: -91.429886 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -17.897 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: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -263.990319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.990319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.990319 (E_RNA) where: Base-Base interactions energy: -168.987 where: short stacking energy: -71.397 Base-Backbone interact. energy: -1.602 local terms energy: -93.401866 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -14.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -278.841998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.841998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.841998 (E_RNA) where: Base-Base interactions energy: -195.990 where: short stacking energy: -78.873 Base-Backbone interact. energy: -0.269 local terms energy: -82.583216 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -10.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -108.712761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.712761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.712761 (E_RNA) where: Base-Base interactions energy: -34.768 where: short stacking energy: -34.768 Base-Backbone interact. energy: -0.296 local terms energy: -73.649540 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -3.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -388.306117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.306117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.306117 (E_RNA) where: Base-Base interactions energy: -267.222 where: short stacking energy: -118.024 Base-Backbone interact. energy: -1.421 local terms energy: -119.663484 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -33.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -366.414054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.414054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.414054 (E_RNA) where: Base-Base interactions energy: -237.269 where: short stacking energy: -113.054 Base-Backbone interact. energy: -1.715 local terms energy: -127.429346 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -32.654 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: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -361.771247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.771247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.771247 (E_RNA) where: Base-Base interactions energy: -241.718 where: short stacking energy: -112.372 Base-Backbone interact. energy: -0.513 local terms energy: -119.540287 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -29.768 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: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -370.241329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.241329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.241329 (E_RNA) where: Base-Base interactions energy: -262.778 where: short stacking energy: -116.662 Base-Backbone interact. energy: -0.454 local terms energy: -107.009314 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -26.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -348.265043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.265043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.265043 (E_RNA) where: Base-Base interactions energy: -230.451 where: short stacking energy: -114.870 Base-Backbone interact. energy: -0.263 local terms energy: -117.550207 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -35.994 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: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -280.701578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.701578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.701578 (E_RNA) where: Base-Base interactions energy: -178.643 where: short stacking energy: -79.307 Base-Backbone interact. energy: -0.599 local terms energy: -101.458916 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -14.938 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: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -284.858383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.858383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.858383 (E_RNA) where: Base-Base interactions energy: -181.775 where: short stacking energy: -68.040 Base-Backbone interact. energy: -0.601 local terms energy: -102.482378 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -15.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -272.480562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.480562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.480562 (E_RNA) where: Base-Base interactions energy: -179.189 where: short stacking energy: -79.124 Base-Backbone interact. energy: -0.162 local terms energy: -93.130467 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -18.097 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: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -265.436940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.436940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.436940 (E_RNA) where: Base-Base interactions energy: -182.200 where: short stacking energy: -77.913 Base-Backbone interact. energy: -0.210 local terms energy: -83.027603 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -11.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -105.497669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.497669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.497669 (E_RNA) where: Base-Base interactions energy: -36.767 where: short stacking energy: -26.364 Base-Backbone interact. energy: -0.807 local terms energy: -67.923728 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -8.039 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: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -381.916718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.916718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.916718 (E_RNA) where: Base-Base interactions energy: -264.136 where: short stacking energy: -106.688 Base-Backbone interact. energy: -0.395 local terms energy: -117.385734 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -376.693780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.693780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.693780 (E_RNA) where: Base-Base interactions energy: -248.492 where: short stacking energy: -121.486 Base-Backbone interact. energy: -0.013 local terms energy: -128.188071 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -32.602 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: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -375.623244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.623244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.623244 (E_RNA) where: Base-Base interactions energy: -259.939 where: short stacking energy: -118.811 Base-Backbone interact. energy: -0.090 local terms energy: -115.593868 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -31.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -365.052642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.052642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.052642 (E_RNA) where: Base-Base interactions energy: -241.893 where: short stacking energy: -114.078 Base-Backbone interact. energy: -0.001 local terms energy: -123.158185 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -365.463185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.463185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.463185 (E_RNA) where: Base-Base interactions energy: -246.210 where: short stacking energy: -119.785 Base-Backbone interact. energy: -0.183 local terms energy: -119.069736 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -32.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -319.450721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.450721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.450721 (E_RNA) where: Base-Base interactions energy: -220.238 where: short stacking energy: -90.999 Base-Backbone interact. energy: -0.675 local terms energy: -98.537502 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -23.116 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: 320 Temperature: 1.200000 Total energy: -276.503100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.503100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.503100 (E_RNA) where: Base-Base interactions energy: -180.686 where: short stacking energy: -71.666 Base-Backbone interact. energy: 0.564 local terms energy: -96.381878 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -12.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -294.437090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.437090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.437090 (E_RNA) where: Base-Base interactions energy: -191.274 where: short stacking energy: -88.876 Base-Backbone interact. energy: -0.174 local terms energy: -102.989597 where: bonds (distance) C4'-P energy: -10.497 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -26.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -123.524241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.524241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.524241 (E_RNA) where: Base-Base interactions energy: -43.756 where: short stacking energy: -43.756 Base-Backbone interact. energy: 0.350 local terms energy: -80.118094 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -2.947 tors. eta vs tors. theta energy: -7.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -242.969369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.969369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.969369 (E_RNA) where: Base-Base interactions energy: -159.780 where: short stacking energy: -80.920 Base-Backbone interact. energy: -0.789 local terms energy: -82.400591 where: bonds (distance) C4'-P energy: -10.943 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -15.928 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: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -386.685256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.685256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.685256 (E_RNA) where: Base-Base interactions energy: -275.826 where: short stacking energy: -113.227 Base-Backbone interact. energy: -0.535 local terms energy: -110.323965 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -32.900 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: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -365.789904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.789904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.789904 (E_RNA) where: Base-Base interactions energy: -251.209 where: short stacking energy: -110.055 Base-Backbone interact. energy: -0.632 local terms energy: -113.948950 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -23.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -364.368184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.368184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.368184 (E_RNA) where: Base-Base interactions energy: -243.895 where: short stacking energy: -112.112 Base-Backbone interact. energy: -0.158 local terms energy: -120.314546 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -32.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -354.068820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.068820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.068820 (E_RNA) where: Base-Base interactions energy: -232.788 where: short stacking energy: -111.656 Base-Backbone interact. energy: -0.030 local terms energy: -121.251654 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -34.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -341.503464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.503464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.503464 (E_RNA) where: Base-Base interactions energy: -237.495 where: short stacking energy: -106.934 Base-Backbone interact. energy: 0.280 local terms energy: -104.287653 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -28.959 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: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -273.277516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.277516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.277516 (E_RNA) where: Base-Base interactions energy: -175.925 where: short stacking energy: -83.737 Base-Backbone interact. energy: -0.026 local terms energy: -97.327180 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -18.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -278.424131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.424131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.424131 (E_RNA) where: Base-Base interactions energy: -183.908 where: short stacking energy: -80.092 Base-Backbone interact. energy: -0.151 local terms energy: -94.364578 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -22.763 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: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -298.043729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.043729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.043729 (E_RNA) where: Base-Base interactions energy: -202.258 where: short stacking energy: -92.278 Base-Backbone interact. energy: -0.775 local terms energy: -95.010361 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -13.876 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -28.809 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: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -121.810794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.810794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.810794 (E_RNA) where: Base-Base interactions energy: -39.536 where: short stacking energy: -36.363 Base-Backbone interact. energy: -0.193 local terms energy: -82.081117 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -7.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -266.418786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.418786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.418786 (E_RNA) where: Base-Base interactions energy: -184.737 where: short stacking energy: -82.948 Base-Backbone interact. energy: -0.006 local terms energy: -81.675475 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -7.849 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: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -399.563220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.563220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.563220 (E_RNA) where: Base-Base interactions energy: -278.124 where: short stacking energy: -110.043 Base-Backbone interact. energy: -0.593 local terms energy: -120.845723 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -33.353 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: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -380.141670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.141670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.141670 (E_RNA) where: Base-Base interactions energy: -266.213 where: short stacking energy: -113.186 Base-Backbone interact. energy: -0.331 local terms energy: -113.597023 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -26.721 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: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -360.080271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.080271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.080271 (E_RNA) where: Base-Base interactions energy: -238.850 where: short stacking energy: -111.732 Base-Backbone interact. energy: -0.192 local terms energy: -121.038956 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -31.180 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: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -358.540048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.540048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.540048 (E_RNA) where: Base-Base interactions energy: -232.707 where: short stacking energy: -114.508 Base-Backbone interact. energy: -0.366 local terms energy: -125.466946 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -30.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -344.471002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.471002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.471002 (E_RNA) where: Base-Base interactions energy: -235.411 where: short stacking energy: -107.214 Base-Backbone interact. energy: -0.336 local terms energy: -108.723948 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -28.641 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: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -290.045728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.045728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.045728 (E_RNA) where: Base-Base interactions energy: -192.486 where: short stacking energy: -87.345 Base-Backbone interact. energy: -1.280 local terms energy: -96.279767 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -21.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -278.238590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.238590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.238590 (E_RNA) where: Base-Base interactions energy: -184.241 where: short stacking energy: -89.099 Base-Backbone interact. energy: -0.229 local terms energy: -93.768437 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -261.580055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.580055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.580055 (E_RNA) where: Base-Base interactions energy: -166.261 where: short stacking energy: -78.683 Base-Backbone interact. energy: -0.375 local terms energy: -94.944639 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -13.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -285.210782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.210782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.210782 (E_RNA) where: Base-Base interactions energy: -192.836 where: short stacking energy: -75.686 Base-Backbone interact. energy: -1.430 local terms energy: -90.944792 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -15.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -107.032622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.032622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.032622 (E_RNA) where: Base-Base interactions energy: -50.199 where: short stacking energy: -39.921 Base-Backbone interact. energy: -0.216 local terms energy: -56.617334 where: bonds (distance) C4'-P energy: -12.290 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -3.717 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: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -396.278649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.278649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.278649 (E_RNA) where: Base-Base interactions energy: -273.933 where: short stacking energy: -102.243 Base-Backbone interact. energy: -0.275 local terms energy: -122.071326 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -28.531 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: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -383.844327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.844327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.844327 (E_RNA) where: Base-Base interactions energy: -281.186 where: short stacking energy: -107.904 Base-Backbone interact. energy: -0.345 local terms energy: -102.313892 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -21.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -366.086091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.086091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.086091 (E_RNA) where: Base-Base interactions energy: -247.885 where: short stacking energy: -112.766 Base-Backbone interact. energy: -0.470 local terms energy: -117.731250 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -31.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -364.047524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.047524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.047524 (E_RNA) where: Base-Base interactions energy: -253.214 where: short stacking energy: -123.795 Base-Backbone interact. energy: -0.005 local terms energy: -110.827830 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -33.472 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: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -346.320426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.320426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.320426 (E_RNA) where: Base-Base interactions energy: -231.734 where: short stacking energy: -110.318 Base-Backbone interact. energy: -0.107 local terms energy: -114.479976 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -28.764 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: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -280.013396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.013396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.013396 (E_RNA) where: Base-Base interactions energy: -181.422 where: short stacking energy: -77.968 Base-Backbone interact. energy: -0.440 local terms energy: -98.151778 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -16.092 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: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -277.346542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.346542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.346542 (E_RNA) where: Base-Base interactions energy: -173.229 where: short stacking energy: -78.164 Base-Backbone interact. energy: 0.007 local terms energy: -104.124832 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -23.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -289.284097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.284097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.284097 (E_RNA) where: Base-Base interactions energy: -207.315 where: short stacking energy: -76.588 Base-Backbone interact. energy: -0.053 local terms energy: -81.915381 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -12.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -255.364131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.364131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.364131 (E_RNA) where: Base-Base interactions energy: -156.327 where: short stacking energy: -72.313 Base-Backbone interact. energy: -0.140 local terms energy: -98.896539 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -19.558 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: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -116.461277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.461277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.461277 (E_RNA) where: Base-Base interactions energy: -40.484 where: short stacking energy: -30.047 Base-Backbone interact. energy: 0.365 local terms energy: -76.342728 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -6.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -388.866327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.866327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.866327 (E_RNA) where: Base-Base interactions energy: -258.168 where: short stacking energy: -114.365 Base-Backbone interact. energy: -0.417 local terms energy: -130.281744 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -31.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -379.158216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.158216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.158216 (E_RNA) where: Base-Base interactions energy: -258.701 where: short stacking energy: -110.516 Base-Backbone interact. energy: -0.546 local terms energy: -119.910793 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -24.745 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: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -366.172950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.172950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.172950 (E_RNA) where: Base-Base interactions energy: -248.593 where: short stacking energy: -122.378 Base-Backbone interact. energy: 0.374 local terms energy: -117.953880 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -32.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -355.258360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.258360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.258360 (E_RNA) where: Base-Base interactions energy: -233.574 where: short stacking energy: -107.137 Base-Backbone interact. energy: -1.188 local terms energy: -120.496034 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -31.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -348.242507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.242507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.242507 (E_RNA) where: Base-Base interactions energy: -227.751 where: short stacking energy: -105.517 Base-Backbone interact. energy: 1.397 local terms energy: -121.888711 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -35.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -294.265490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.265490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.265490 (E_RNA) where: Base-Base interactions energy: -195.377 where: short stacking energy: -78.143 Base-Backbone interact. energy: -0.447 local terms energy: -98.441007 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -18.192 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: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -299.828095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.828095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.828095 (E_RNA) where: Base-Base interactions energy: -214.564 where: short stacking energy: -79.111 Base-Backbone interact. energy: -0.172 local terms energy: -85.092247 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -4.491 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: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -279.101456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.101456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.101456 (E_RNA) where: Base-Base interactions energy: -182.339 where: short stacking energy: -86.846 Base-Backbone interact. energy: -0.183 local terms energy: -96.578916 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -20.290 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: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -261.302975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.302975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.302975 (E_RNA) where: Base-Base interactions energy: -164.635 where: short stacking energy: -72.378 Base-Backbone interact. energy: -0.119 local terms energy: -96.548878 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -9.827 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: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -120.611789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.611789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.611789 (E_RNA) where: Base-Base interactions energy: -43.271 where: short stacking energy: -43.079 Base-Backbone interact. energy: -0.230 local terms energy: -77.110433 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -12.964 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: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -392.034711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.034711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.034711 (E_RNA) where: Base-Base interactions energy: -271.281 where: short stacking energy: -116.435 Base-Backbone interact. energy: -0.516 local terms energy: -120.238133 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -32.873 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: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -375.375359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.375359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.375359 (E_RNA) where: Base-Base interactions energy: -264.562 where: short stacking energy: -103.566 Base-Backbone interact. energy: -0.472 local terms energy: -110.340468 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -23.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -371.615903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.615903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.615903 (E_RNA) where: Base-Base interactions energy: -254.660 where: short stacking energy: -116.999 Base-Backbone interact. energy: -0.131 local terms energy: -116.824441 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -27.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -363.181192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.181192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.181192 (E_RNA) where: Base-Base interactions energy: -251.856 where: short stacking energy: -119.181 Base-Backbone interact. energy: 1.095 local terms energy: -112.420600 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -32.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -344.915001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.915001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.915001 (E_RNA) where: Base-Base interactions energy: -226.415 where: short stacking energy: -101.802 Base-Backbone interact. energy: -0.150 local terms energy: -118.349835 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -26.525 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: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -310.586860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.586860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.586860 (E_RNA) where: Base-Base interactions energy: -204.641 where: short stacking energy: -84.194 Base-Backbone interact. energy: -0.491 local terms energy: -105.454435 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -22.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -301.182320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.182320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.182320 (E_RNA) where: Base-Base interactions energy: -196.590 where: short stacking energy: -87.632 Base-Backbone interact. energy: -0.173 local terms energy: -104.419935 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -23.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -284.858856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.858856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.858856 (E_RNA) where: Base-Base interactions energy: -200.245 where: short stacking energy: -80.574 Base-Backbone interact. energy: -0.495 local terms energy: -84.118992 where: bonds (distance) C4'-P energy: -11.375 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -19.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -274.685037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.685037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.685037 (E_RNA) where: Base-Base interactions energy: -193.135 where: short stacking energy: -83.769 Base-Backbone interact. energy: 0.324 local terms energy: -81.873615 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -16.878 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: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -121.616352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.616352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.616352 (E_RNA) where: Base-Base interactions energy: -50.877 where: short stacking energy: -35.397 Base-Backbone interact. energy: 0.477 local terms energy: -71.216244 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -4.832 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: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -394.698238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.698238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.698238 (E_RNA) where: Base-Base interactions energy: -269.359 where: short stacking energy: -121.515 Base-Backbone interact. energy: -0.686 local terms energy: -124.653396 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -33.490 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: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -362.992587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.992587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.992587 (E_RNA) where: Base-Base interactions energy: -252.048 where: short stacking energy: -105.212 Base-Backbone interact. energy: -0.171 local terms energy: -110.773388 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -20.587 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: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -365.988764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.988764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.988764 (E_RNA) where: Base-Base interactions energy: -245.759 where: short stacking energy: -113.148 Base-Backbone interact. energy: -0.216 local terms energy: -120.013337 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -32.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -360.173564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.173564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.173564 (E_RNA) where: Base-Base interactions energy: -239.550 where: short stacking energy: -108.915 Base-Backbone interact. energy: -0.909 local terms energy: -119.714000 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -351.576987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.576987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.576987 (E_RNA) where: Base-Base interactions energy: -245.451 where: short stacking energy: -106.699 Base-Backbone interact. energy: -0.180 local terms energy: -105.945652 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -28.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -312.083851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.083851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.083851 (E_RNA) where: Base-Base interactions energy: -222.299 where: short stacking energy: -90.992 Base-Backbone interact. energy: -0.052 local terms energy: -89.732449 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -15.505 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: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -291.701811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.701811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.701811 (E_RNA) where: Base-Base interactions energy: -194.390 where: short stacking energy: -82.896 Base-Backbone interact. energy: 0.635 local terms energy: -97.946768 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -22.682 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: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -293.117300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.117300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.117300 (E_RNA) where: Base-Base interactions energy: -192.434 where: short stacking energy: -84.902 Base-Backbone interact. energy: -0.370 local terms energy: -100.313141 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -19.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -272.872058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.872058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.872058 (E_RNA) where: Base-Base interactions energy: -186.756 where: short stacking energy: -87.462 Base-Backbone interact. energy: 1.951 local terms energy: -88.066114 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -21.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -113.375417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.375417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.375417 (E_RNA) where: Base-Base interactions energy: -48.946 where: short stacking energy: -30.109 Base-Backbone interact. energy: -0.862 local terms energy: -63.567552 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -2.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -388.219820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.219820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.219820 (E_RNA) where: Base-Base interactions energy: -275.016 where: short stacking energy: -119.302 Base-Backbone interact. energy: -0.177 local terms energy: -113.026260 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -30.944 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: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -368.563355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.563355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.563355 (E_RNA) where: Base-Base interactions energy: -240.101 where: short stacking energy: -115.706 Base-Backbone interact. energy: -0.058 local terms energy: -128.403768 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -36.106 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: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -352.288044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.288044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.288044 (E_RNA) where: Base-Base interactions energy: -247.302 where: short stacking energy: -105.340 Base-Backbone interact. energy: -0.164 local terms energy: -104.822406 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -25.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -353.625685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.625685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.625685 (E_RNA) where: Base-Base interactions energy: -238.178 where: short stacking energy: -100.644 Base-Backbone interact. energy: 0.433 local terms energy: -115.880308 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -31.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -346.198407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.198407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.198407 (E_RNA) where: Base-Base interactions energy: -228.914 where: short stacking energy: -107.002 Base-Backbone interact. energy: -0.374 local terms energy: -116.911099 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -30.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -305.455044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.455044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.455044 (E_RNA) where: Base-Base interactions energy: -202.621 where: short stacking energy: -86.492 Base-Backbone interact. energy: 0.372 local terms energy: -103.206068 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -22.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -305.457083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.457083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.457083 (E_RNA) where: Base-Base interactions energy: -209.555 where: short stacking energy: -82.587 Base-Backbone interact. energy: -1.537 local terms energy: -94.364297 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -23.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -296.473335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.473335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.473335 (E_RNA) where: Base-Base interactions energy: -191.893 where: short stacking energy: -83.222 Base-Backbone interact. energy: 0.486 local terms energy: -105.065944 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -24.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -259.945857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.945857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.945857 (E_RNA) where: Base-Base interactions energy: -176.529 where: short stacking energy: -70.945 Base-Backbone interact. energy: -0.387 local terms energy: -83.029830 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -11.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -116.032339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.032339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.032339 (E_RNA) where: Base-Base interactions energy: -38.530 where: short stacking energy: -35.729 Base-Backbone interact. energy: -0.427 local terms energy: -77.075611 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -6.665 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: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -386.116303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.116303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.116303 (E_RNA) where: Base-Base interactions energy: -258.490 where: short stacking energy: -130.152 Base-Backbone interact. energy: -0.001 local terms energy: -127.624919 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -35.825 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: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -379.565699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.565699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.565699 (E_RNA) where: Base-Base interactions energy: -261.852 where: short stacking energy: -112.045 Base-Backbone interact. energy: -0.514 local terms energy: -117.199641 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -30.429 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: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -368.770913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.770913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.770913 (E_RNA) where: Base-Base interactions energy: -251.684 where: short stacking energy: -107.694 Base-Backbone interact. energy: -0.243 local terms energy: -116.844615 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -27.659 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: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -343.568705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.568705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.568705 (E_RNA) where: Base-Base interactions energy: -241.596 where: short stacking energy: -104.726 Base-Backbone interact. energy: -0.101 local terms energy: -101.871308 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -28.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -336.825902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.825902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.825902 (E_RNA) where: Base-Base interactions energy: -223.212 where: short stacking energy: -101.348 Base-Backbone interact. energy: -0.257 local terms energy: -113.357098 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -24.597 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: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -317.142879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.142879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.142879 (E_RNA) where: Base-Base interactions energy: -214.738 where: short stacking energy: -94.201 Base-Backbone interact. energy: -0.075 local terms energy: -102.330089 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -14.195 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: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -311.032792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.032792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.032792 (E_RNA) where: Base-Base interactions energy: -210.129 where: short stacking energy: -95.207 Base-Backbone interact. energy: -0.038 local terms energy: -100.865651 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -24.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -287.519114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.519114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.519114 (E_RNA) where: Base-Base interactions energy: -205.153 where: short stacking energy: -89.363 Base-Backbone interact. energy: 0.518 local terms energy: -82.883757 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -6.166 tors. eta vs tors. theta energy: -18.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -259.707617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.707617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.707617 (E_RNA) where: Base-Base interactions energy: -178.738 where: short stacking energy: -73.261 Base-Backbone interact. energy: -0.240 local terms energy: -80.730105 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -19.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -114.857149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.857149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.857149 (E_RNA) where: Base-Base interactions energy: -47.069 where: short stacking energy: -33.257 Base-Backbone interact. energy: -0.565 local terms energy: -67.223764 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -7.662 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -2.270 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: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -377.970836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.970836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.970836 (E_RNA) where: Base-Base interactions energy: -256.285 where: short stacking energy: -121.914 Base-Backbone interact. energy: -0.090 local terms energy: -121.596297 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -34.240 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: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -384.855905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.855905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.855905 (E_RNA) where: Base-Base interactions energy: -265.481 where: short stacking energy: -120.444 Base-Backbone interact. energy: -0.948 local terms energy: -118.426605 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -27.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -372.390139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.390139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.390139 (E_RNA) where: Base-Base interactions energy: -257.231 where: short stacking energy: -94.959 Base-Backbone interact. energy: -0.724 local terms energy: -114.435822 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -26.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -325.702690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.702690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.702690 (E_RNA) where: Base-Base interactions energy: -215.829 where: short stacking energy: -104.420 Base-Backbone interact. energy: 0.322 local terms energy: -110.195320 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -28.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -341.312522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.312522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.312522 (E_RNA) where: Base-Base interactions energy: -232.418 where: short stacking energy: -108.637 Base-Backbone interact. energy: -0.194 local terms energy: -108.700437 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -23.651 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: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -321.306164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.306164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.306164 (E_RNA) where: Base-Base interactions energy: -209.442 where: short stacking energy: -103.048 Base-Backbone interact. energy: -0.039 local terms energy: -111.824838 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -29.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -313.317438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.317438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.317438 (E_RNA) where: Base-Base interactions energy: -211.216 where: short stacking energy: -100.325 Base-Backbone interact. energy: -0.361 local terms energy: -101.740514 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -25.524 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: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -296.158232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.158232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.158232 (E_RNA) where: Base-Base interactions energy: -202.217 where: short stacking energy: -78.694 Base-Backbone interact. energy: -0.162 local terms energy: -93.779234 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -13.228 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: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -266.379290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.379290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.379290 (E_RNA) where: Base-Base interactions energy: -181.362 where: short stacking energy: -80.907 Base-Backbone interact. energy: -0.239 local terms energy: -84.778900 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -12.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -143.677520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.677520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.677520 (E_RNA) where: Base-Base interactions energy: -86.868 where: short stacking energy: -44.544 Base-Backbone interact. energy: -0.024 local terms energy: -56.785093 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: 2.298 tors. eta vs tors. theta energy: -3.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -375.510762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.510762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.510762 (E_RNA) where: Base-Base interactions energy: -252.212 where: short stacking energy: -124.432 Base-Backbone interact. energy: 1.366 local terms energy: -124.664922 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -30.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -372.806017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.806017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.806017 (E_RNA) where: Base-Base interactions energy: -255.269 where: short stacking energy: -114.855 Base-Backbone interact. energy: -0.051 local terms energy: -117.485554 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -366.987070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.987070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.987070 (E_RNA) where: Base-Base interactions energy: -255.664 where: short stacking energy: -94.968 Base-Backbone interact. energy: -1.128 local terms energy: -110.194531 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -23.859 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: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -325.902565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.902565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.902565 (E_RNA) where: Base-Base interactions energy: -210.137 where: short stacking energy: -101.392 Base-Backbone interact. energy: -0.005 local terms energy: -115.761146 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -28.966 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: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -341.113302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.113302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.113302 (E_RNA) where: Base-Base interactions energy: -231.195 where: short stacking energy: -102.574 Base-Backbone interact. energy: -0.851 local terms energy: -109.067562 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -29.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -335.640057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.640057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.640057 (E_RNA) where: Base-Base interactions energy: -228.500 where: short stacking energy: -89.581 Base-Backbone interact. energy: -0.219 local terms energy: -106.921097 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -25.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -292.822550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.822550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.822550 (E_RNA) where: Base-Base interactions energy: -203.960 where: short stacking energy: -79.196 Base-Backbone interact. energy: -0.829 local terms energy: -88.033067 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -17.499 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: 330 Temperature: 1.250000 Total energy: -272.092022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.092022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.092022 (E_RNA) where: Base-Base interactions energy: -184.755 where: short stacking energy: -83.132 Base-Backbone interact. energy: -0.082 local terms energy: -87.254713 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -18.368 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: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -253.805308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.805308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.805308 (E_RNA) where: Base-Base interactions energy: -170.848 where: short stacking energy: -71.952 Base-Backbone interact. energy: -0.483 local terms energy: -82.475159 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -16.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -125.423201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.423201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.423201 (E_RNA) where: Base-Base interactions energy: -50.768 where: short stacking energy: -31.167 Base-Backbone interact. energy: -0.353 local terms energy: -74.301394 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -2.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -382.265102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.265102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.265102 (E_RNA) where: Base-Base interactions energy: -263.956 where: short stacking energy: -121.021 Base-Backbone interact. energy: -0.003 local terms energy: -118.306105 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -33.872 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: 331 Temperature: 0.950000 Total energy: -389.127043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.127043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.127043 (E_RNA) where: Base-Base interactions energy: -271.361 where: short stacking energy: -95.749 Base-Backbone interact. energy: -0.981 local terms energy: -116.785361 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -25.628 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: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -353.732136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.732136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.732136 (E_RNA) where: Base-Base interactions energy: -238.620 where: short stacking energy: -106.789 Base-Backbone interact. energy: -0.226 local terms energy: -114.886571 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -29.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -357.227663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.227663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.227663 (E_RNA) where: Base-Base interactions energy: -249.071 where: short stacking energy: -117.387 Base-Backbone interact. energy: -0.034 local terms energy: -108.123466 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -13.837 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -317.520896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.520896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.520896 (E_RNA) where: Base-Base interactions energy: -210.226 where: short stacking energy: -101.931 Base-Backbone interact. energy: 0.345 local terms energy: -107.639913 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -30.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -324.414362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.414362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.414362 (E_RNA) where: Base-Base interactions energy: -211.290 where: short stacking energy: -94.591 Base-Backbone interact. energy: -0.049 local terms energy: -113.074953 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -30.188 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: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -307.422779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.422779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.422779 (E_RNA) where: Base-Base interactions energy: -217.861 where: short stacking energy: -92.300 Base-Backbone interact. energy: -0.304 local terms energy: -89.258619 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -18.990 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: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -274.441085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.441085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.441085 (E_RNA) where: Base-Base interactions energy: -189.729 where: short stacking energy: -77.040 Base-Backbone interact. energy: 1.133 local terms energy: -85.844641 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -15.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -278.896104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.896104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.896104 (E_RNA) where: Base-Base interactions energy: -198.503 where: short stacking energy: -77.473 Base-Backbone interact. energy: -0.853 local terms energy: -79.540020 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -12.072 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: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -147.349186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.349186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.349186 (E_RNA) where: Base-Base interactions energy: -74.197 where: short stacking energy: -47.407 Base-Backbone interact. energy: 1.524 local terms energy: -74.676632 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -9.076 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: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -390.604916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.604916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.604916 (E_RNA) where: Base-Base interactions energy: -268.958 where: short stacking energy: -113.140 Base-Backbone interact. energy: -0.170 local terms energy: -121.476893 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -371.493914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.493914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.493914 (E_RNA) where: Base-Base interactions energy: -244.165 where: short stacking energy: -115.819 Base-Backbone interact. energy: -0.034 local terms energy: -127.294672 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -37.537 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: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -355.497890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.497890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.497890 (E_RNA) where: Base-Base interactions energy: -243.918 where: short stacking energy: -106.372 Base-Backbone interact. energy: -0.043 local terms energy: -111.536785 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -20.769 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: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -361.232967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.232967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.232967 (E_RNA) where: Base-Base interactions energy: -246.697 where: short stacking energy: -107.642 Base-Backbone interact. energy: -0.834 local terms energy: -113.702088 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -28.054 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: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -335.438544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.438544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.438544 (E_RNA) where: Base-Base interactions energy: -223.660 where: short stacking energy: -105.825 Base-Backbone interact. energy: -0.075 local terms energy: -111.703538 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -31.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -319.002753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.002753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.002753 (E_RNA) where: Base-Base interactions energy: -214.691 where: short stacking energy: -91.740 Base-Backbone interact. energy: -0.114 local terms energy: -104.197661 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -24.823 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: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -295.556340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.556340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.556340 (E_RNA) where: Base-Base interactions energy: -198.556 where: short stacking energy: -81.430 Base-Backbone interact. energy: -0.424 local terms energy: -96.576159 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -22.998 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: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -283.969438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.969438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.969438 (E_RNA) where: Base-Base interactions energy: -185.894 where: short stacking energy: -81.512 Base-Backbone interact. energy: 0.441 local terms energy: -98.516686 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -15.980 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: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -298.086121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.086121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.086121 (E_RNA) where: Base-Base interactions energy: -211.284 where: short stacking energy: -94.613 Base-Backbone interact. energy: 0.711 local terms energy: -87.513122 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -12.745 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -20.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -103.786371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.786371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.786371 (E_RNA) where: Base-Base interactions energy: -41.485 where: short stacking energy: -41.485 Base-Backbone interact. energy: 2.218 local terms energy: -64.519730 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -7.085 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: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -391.596899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.596899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.596899 (E_RNA) where: Base-Base interactions energy: -276.397 where: short stacking energy: -115.427 Base-Backbone interact. energy: -0.256 local terms energy: -114.944568 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -30.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -377.856604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.856604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.856604 (E_RNA) where: Base-Base interactions energy: -257.489 where: short stacking energy: -129.801 Base-Backbone interact. energy: -0.024 local terms energy: -120.344356 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -30.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -366.239543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.239543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.239543 (E_RNA) where: Base-Base interactions energy: -250.659 where: short stacking energy: -106.488 Base-Backbone interact. energy: -1.478 local terms energy: -114.103222 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -24.043 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: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -361.306436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.306436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.306436 (E_RNA) where: Base-Base interactions energy: -238.425 where: short stacking energy: -116.540 Base-Backbone interact. energy: -0.043 local terms energy: -122.838813 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -35.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -343.711428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.711428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.711428 (E_RNA) where: Base-Base interactions energy: -237.728 where: short stacking energy: -103.258 Base-Backbone interact. energy: 0.394 local terms energy: -106.377251 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -24.982 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: 333 Temperature: 1.150000 Total energy: -306.962090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.962090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.962090 (E_RNA) where: Base-Base interactions energy: -198.990 where: short stacking energy: -90.048 Base-Backbone interact. energy: -0.166 local terms energy: -107.805524 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -11.076 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: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -306.431206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.431206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.431206 (E_RNA) where: Base-Base interactions energy: -203.460 where: short stacking energy: -84.245 Base-Backbone interact. energy: -1.811 local terms energy: -101.160491 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -19.266 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: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -312.764018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.764018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.764018 (E_RNA) where: Base-Base interactions energy: -206.138 where: short stacking energy: -95.409 Base-Backbone interact. energy: -0.331 local terms energy: -106.295213 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -24.032 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: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -275.889498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.889498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.889498 (E_RNA) where: Base-Base interactions energy: -183.201 where: short stacking energy: -83.633 Base-Backbone interact. energy: -0.167 local terms energy: -92.520994 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -18.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -115.851032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.851032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.851032 (E_RNA) where: Base-Base interactions energy: -32.963 where: short stacking energy: -28.394 Base-Backbone interact. energy: -0.145 local terms energy: -82.743225 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -13.229 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -4.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -383.225273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.225273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.225273 (E_RNA) where: Base-Base interactions energy: -258.655 where: short stacking energy: -118.787 Base-Backbone interact. energy: -0.513 local terms energy: -124.057438 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -31.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -391.845480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.845480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.845480 (E_RNA) where: Base-Base interactions energy: -268.447 where: short stacking energy: -117.465 Base-Backbone interact. energy: 1.752 local terms energy: -125.150487 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -33.602 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: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -354.358739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.358739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.358739 (E_RNA) where: Base-Base interactions energy: -236.553 where: short stacking energy: -99.228 Base-Backbone interact. energy: -0.273 local terms energy: -117.532847 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -24.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -353.618007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.618007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.618007 (E_RNA) where: Base-Base interactions energy: -231.985 where: short stacking energy: -118.530 Base-Backbone interact. energy: 0.518 local terms energy: -122.151011 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -34.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -344.004810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.004810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.004810 (E_RNA) where: Base-Base interactions energy: -232.942 where: short stacking energy: -115.541 Base-Backbone interact. energy: -0.632 local terms energy: -110.431222 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -30.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -287.245668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.245668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.245668 (E_RNA) where: Base-Base interactions energy: -200.253 where: short stacking energy: -82.070 Base-Backbone interact. energy: -0.271 local terms energy: -86.721980 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -13.193 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -16.970 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: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -309.874000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.874000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.874000 (E_RNA) where: Base-Base interactions energy: -211.533 where: short stacking energy: -89.559 Base-Backbone interact. energy: -0.426 local terms energy: -97.914883 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -15.844 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: 334 Temperature: 1.250000 Total energy: -284.709957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.709957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.709957 (E_RNA) where: Base-Base interactions energy: -194.072 where: short stacking energy: -73.072 Base-Backbone interact. energy: -0.096 local terms energy: -90.541707 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -14.054 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: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -263.106590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.106590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.106590 (E_RNA) where: Base-Base interactions energy: -180.263 where: short stacking energy: -85.849 Base-Backbone interact. energy: -0.129 local terms energy: -82.715060 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -14.913 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: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -114.242256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.242256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.242256 (E_RNA) where: Base-Base interactions energy: -44.342 where: short stacking energy: -42.450 Base-Backbone interact. energy: -0.190 local terms energy: -69.709949 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -8.204 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: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -393.160480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.160480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.160480 (E_RNA) where: Base-Base interactions energy: -263.461 where: short stacking energy: -130.277 Base-Backbone interact. energy: -0.527 local terms energy: -129.172908 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -399.398957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.398957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.398957 (E_RNA) where: Base-Base interactions energy: -268.790 where: short stacking energy: -116.311 Base-Backbone interact. energy: -1.029 local terms energy: -129.580293 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -364.291542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.291542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.291542 (E_RNA) where: Base-Base interactions energy: -245.224 where: short stacking energy: -95.209 Base-Backbone interact. energy: 0.720 local terms energy: -119.787626 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -25.158 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: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -345.311821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.311821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.311821 (E_RNA) where: Base-Base interactions energy: -227.988 where: short stacking energy: -110.359 Base-Backbone interact. energy: -0.706 local terms energy: -116.617920 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -34.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -325.924652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.924652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.924652 (E_RNA) where: Base-Base interactions energy: -222.193 where: short stacking energy: -97.888 Base-Backbone interact. energy: -0.119 local terms energy: -103.613627 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -23.220 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: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -304.196910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.196910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.196910 (E_RNA) where: Base-Base interactions energy: -207.500 where: short stacking energy: -90.423 Base-Backbone interact. energy: 1.791 local terms energy: -98.487893 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -13.536 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: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -286.315715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.315715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.315715 (E_RNA) where: Base-Base interactions energy: -189.143 where: short stacking energy: -89.076 Base-Backbone interact. energy: -0.062 local terms energy: -97.110940 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -18.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -267.208711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.208711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.208711 (E_RNA) where: Base-Base interactions energy: -181.538 where: short stacking energy: -80.970 Base-Backbone interact. energy: -0.091 local terms energy: -85.579435 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -12.593 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -19.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -250.987978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.987978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.987978 (E_RNA) where: Base-Base interactions energy: -171.415 where: short stacking energy: -83.289 Base-Backbone interact. energy: -0.479 local terms energy: -79.094406 where: bonds (distance) C4'-P energy: -10.348 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -6.684 tors. eta vs tors. theta energy: -14.503 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: 335 Temperature: 1.350000 Total energy: -113.980052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.980052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.980052 (E_RNA) where: Base-Base interactions energy: -38.137 where: short stacking energy: -27.175 Base-Backbone interact. energy: -0.535 local terms energy: -75.308032 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -1.830 tors. eta vs tors. theta energy: -4.641 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: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -390.136632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.136632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.136632 (E_RNA) where: Base-Base interactions energy: -272.926 where: short stacking energy: -109.645 Base-Backbone interact. energy: -0.624 local terms energy: -116.586376 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -31.369 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: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -388.151687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.151687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.151687 (E_RNA) where: Base-Base interactions energy: -258.239 where: short stacking energy: -128.769 Base-Backbone interact. energy: -0.003 local terms energy: -129.909768 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -38.668 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: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -360.098503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.098503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.098503 (E_RNA) where: Base-Base interactions energy: -245.415 where: short stacking energy: -96.833 Base-Backbone interact. energy: -0.130 local terms energy: -114.552769 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -24.149 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: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -343.092149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.092149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.092149 (E_RNA) where: Base-Base interactions energy: -226.772 where: short stacking energy: -99.507 Base-Backbone interact. energy: -0.184 local terms energy: -116.136630 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -29.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -307.859548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.859548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.859548 (E_RNA) where: Base-Base interactions energy: -207.442 where: short stacking energy: -87.430 Base-Backbone interact. energy: -0.989 local terms energy: -99.428176 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -20.279 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: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -337.881140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.881140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.881140 (E_RNA) where: Base-Base interactions energy: -228.370 where: short stacking energy: -101.050 Base-Backbone interact. energy: -0.633 local terms energy: -108.878114 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -25.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -289.845424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.845424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.845424 (E_RNA) where: Base-Base interactions energy: -192.030 where: short stacking energy: -80.678 Base-Backbone interact. energy: -0.502 local terms energy: -97.313537 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -16.645 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: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -243.604440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.604440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.604440 (E_RNA) where: Base-Base interactions energy: -164.088 where: short stacking energy: -63.976 Base-Backbone interact. energy: -0.104 local terms energy: -79.411735 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -13.167 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -12.997 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: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -251.054561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.054561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.054561 (E_RNA) where: Base-Base interactions energy: -154.568 where: short stacking energy: -75.539 Base-Backbone interact. energy: -0.153 local terms energy: -96.333865 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -19.080 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: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -134.811801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.811801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.811801 (E_RNA) where: Base-Base interactions energy: -54.570 where: short stacking energy: -54.570 Base-Backbone interact. energy: -0.329 local terms energy: -79.913015 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -8.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -404.025261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.025261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.025261 (E_RNA) where: Base-Base interactions energy: -284.724 where: short stacking energy: -108.111 Base-Backbone interact. energy: 0.061 local terms energy: -119.362743 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -30.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -378.139759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.139759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.139759 (E_RNA) where: Base-Base interactions energy: -253.063 where: short stacking energy: -123.829 Base-Backbone interact. energy: -0.149 local terms energy: -124.928378 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -364.448186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.448186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.448186 (E_RNA) where: Base-Base interactions energy: -248.169 where: short stacking energy: -104.832 Base-Backbone interact. energy: -2.720 local terms energy: -113.559835 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -27.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -310.029713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.029713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.029713 (E_RNA) where: Base-Base interactions energy: -202.861 where: short stacking energy: -89.805 Base-Backbone interact. energy: -0.116 local terms energy: -107.052086 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -24.550 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: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -325.627208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.627208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.627208 (E_RNA) where: Base-Base interactions energy: -224.629 where: short stacking energy: -99.654 Base-Backbone interact. energy: -0.281 local terms energy: -100.717958 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -26.952 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: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -350.756725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.756725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.756725 (E_RNA) where: Base-Base interactions energy: -228.352 where: short stacking energy: -110.760 Base-Backbone interact. energy: -0.139 local terms energy: -122.265587 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -32.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -302.998777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.998777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.998777 (E_RNA) where: Base-Base interactions energy: -192.958 where: short stacking energy: -90.257 Base-Backbone interact. energy: -2.027 local terms energy: -108.013817 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -24.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -261.174176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.174176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.174176 (E_RNA) where: Base-Base interactions energy: -169.843 where: short stacking energy: -71.933 Base-Backbone interact. energy: 1.141 local terms energy: -92.472525 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -16.996 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: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -247.761587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.761587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.761587 (E_RNA) where: Base-Base interactions energy: -152.063 where: short stacking energy: -71.610 Base-Backbone interact. energy: -0.161 local terms energy: -95.537602 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -12.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -113.890271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.890271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.890271 (E_RNA) where: Base-Base interactions energy: -44.508 where: short stacking energy: -43.697 Base-Backbone interact. energy: -0.522 local terms energy: -68.860426 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -394.028424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.028424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.028424 (E_RNA) where: Base-Base interactions energy: -267.967 where: short stacking energy: -104.928 Base-Backbone interact. energy: -0.615 local terms energy: -125.446426 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -31.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -373.557765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.557765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.557765 (E_RNA) where: Base-Base interactions energy: -244.244 where: short stacking energy: -116.781 Base-Backbone interact. energy: -0.167 local terms energy: -129.147020 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -33.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -335.455164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.455164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.455164 (E_RNA) where: Base-Base interactions energy: -228.135 where: short stacking energy: -101.107 Base-Backbone interact. energy: -0.531 local terms energy: -106.788859 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -15.465 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: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -353.967193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.967193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.967193 (E_RNA) where: Base-Base interactions energy: -246.185 where: short stacking energy: -99.442 Base-Backbone interact. energy: -0.141 local terms energy: -107.640808 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -22.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -344.252141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.252141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.252141 (E_RNA) where: Base-Base interactions energy: -230.682 where: short stacking energy: -110.370 Base-Backbone interact. energy: -0.020 local terms energy: -113.550375 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -29.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -319.623592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.623592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.623592 (E_RNA) where: Base-Base interactions energy: -209.929 where: short stacking energy: -108.486 Base-Backbone interact. energy: -0.367 local terms energy: -109.327193 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -31.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -282.242461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.242461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.242461 (E_RNA) where: Base-Base interactions energy: -186.119 where: short stacking energy: -79.902 Base-Backbone interact. energy: -2.277 local terms energy: -93.846901 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -19.753 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: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -259.543457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.543457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.543457 (E_RNA) where: Base-Base interactions energy: -170.168 where: short stacking energy: -74.849 Base-Backbone interact. energy: -1.242 local terms energy: -88.133216 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -8.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -254.612450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.612450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.612450 (E_RNA) where: Base-Base interactions energy: -161.185 where: short stacking energy: -75.865 Base-Backbone interact. energy: 3.115 local terms energy: -96.543003 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -17.268 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: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -108.026567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.026567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.026567 (E_RNA) where: Base-Base interactions energy: -32.440 where: short stacking energy: -20.638 Base-Backbone interact. energy: -0.815 local terms energy: -74.771528 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: 3.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -397.787924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.787924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.787924 (E_RNA) where: Base-Base interactions energy: -277.553 where: short stacking energy: -111.891 Base-Backbone interact. energy: -0.641 local terms energy: -119.594175 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -32.307 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: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -363.339039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.339039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.339039 (E_RNA) where: Base-Base interactions energy: -241.024 where: short stacking energy: -113.660 Base-Backbone interact. energy: -0.504 local terms energy: -121.810264 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -28.384 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: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -335.064616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.064616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.064616 (E_RNA) where: Base-Base interactions energy: -233.994 where: short stacking energy: -87.360 Base-Backbone interact. energy: -0.104 local terms energy: -100.965765 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -14.313 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: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -358.262409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.262409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.262409 (E_RNA) where: Base-Base interactions energy: -239.900 where: short stacking energy: -113.309 Base-Backbone interact. energy: -0.073 local terms energy: -118.289181 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -33.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -352.425662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.425662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.425662 (E_RNA) where: Base-Base interactions energy: -250.946 where: short stacking energy: -109.857 Base-Backbone interact. energy: -0.326 local terms energy: -101.153693 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -26.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -318.659666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.659666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.659666 (E_RNA) where: Base-Base interactions energy: -213.688 where: short stacking energy: -95.438 Base-Backbone interact. energy: -0.010 local terms energy: -104.961571 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -26.328 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: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -317.304452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.304452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.304452 (E_RNA) where: Base-Base interactions energy: -213.795 where: short stacking energy: -98.352 Base-Backbone interact. energy: -0.028 local terms energy: -103.481077 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -24.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -301.901391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.901391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.901391 (E_RNA) where: Base-Base interactions energy: -197.914 where: short stacking energy: -96.538 Base-Backbone interact. energy: -0.074 local terms energy: -103.913883 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -27.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -271.019679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.019679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.019679 (E_RNA) where: Base-Base interactions energy: -189.042 where: short stacking energy: -90.242 Base-Backbone interact. energy: -0.120 local terms energy: -81.857264 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -19.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -118.601403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.601403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.601403 (E_RNA) where: Base-Base interactions energy: -49.337 where: short stacking energy: -44.229 Base-Backbone interact. energy: -0.312 local terms energy: -68.952361 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -11.215 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -13.944 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: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -385.435129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.435129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.435129 (E_RNA) where: Base-Base interactions energy: -260.412 where: short stacking energy: -100.704 Base-Backbone interact. energy: -0.425 local terms energy: -124.598240 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -29.134 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: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -380.347710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.347710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.347710 (E_RNA) where: Base-Base interactions energy: -259.004 where: short stacking energy: -127.049 Base-Backbone interact. energy: -0.003 local terms energy: -121.340284 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -372.455501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.455501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.455501 (E_RNA) where: Base-Base interactions energy: -246.247 where: short stacking energy: -110.686 Base-Backbone interact. energy: -1.675 local terms energy: -124.533869 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -34.728 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: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -345.097289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.097289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.097289 (E_RNA) where: Base-Base interactions energy: -241.879 where: short stacking energy: -94.627 Base-Backbone interact. energy: 0.407 local terms energy: -103.624864 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -26.908 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: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -351.976254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.976254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.976254 (E_RNA) where: Base-Base interactions energy: -240.317 where: short stacking energy: -119.429 Base-Backbone interact. energy: -0.192 local terms energy: -111.466574 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -30.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -333.772412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.772412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.772412 (E_RNA) where: Base-Base interactions energy: -233.340 where: short stacking energy: -103.903 Base-Backbone interact. energy: -0.174 local terms energy: -100.258061 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -27.062 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: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -298.537233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.537233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.537233 (E_RNA) where: Base-Base interactions energy: -206.587 where: short stacking energy: -103.072 Base-Backbone interact. energy: 1.557 local terms energy: -93.507487 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: -21.141 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: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -287.216142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.216142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.216142 (E_RNA) where: Base-Base interactions energy: -183.558 where: short stacking energy: -79.014 Base-Backbone interact. energy: -0.169 local terms energy: -103.489142 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -20.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -239.774101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.774101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.774101 (E_RNA) where: Base-Base interactions energy: -163.133 where: short stacking energy: -76.892 Base-Backbone interact. energy: -0.393 local terms energy: -76.248496 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -15.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -111.664468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.664468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.664468 (E_RNA) where: Base-Base interactions energy: -30.805 where: short stacking energy: -27.495 Base-Backbone interact. energy: -0.186 local terms energy: -80.673819 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: 4.425 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: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -386.314624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.314624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.314624 (E_RNA) where: Base-Base interactions energy: -261.293 where: short stacking energy: -106.908 Base-Backbone interact. energy: 1.511 local terms energy: -126.532956 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -30.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -369.745028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.745028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.745028 (E_RNA) where: Base-Base interactions energy: -252.129 where: short stacking energy: -116.121 Base-Backbone interact. energy: -0.118 local terms energy: -117.498053 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -31.077 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: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -371.304402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.304402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.304402 (E_RNA) where: Base-Base interactions energy: -256.442 where: short stacking energy: -118.643 Base-Backbone interact. energy: 0.301 local terms energy: -115.162666 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -32.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -361.478001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.478001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.478001 (E_RNA) where: Base-Base interactions energy: -246.424 where: short stacking energy: -110.650 Base-Backbone interact. energy: -0.463 local terms energy: -114.590643 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -29.743 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: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -339.217948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.217948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.217948 (E_RNA) where: Base-Base interactions energy: -230.956 where: short stacking energy: -102.840 Base-Backbone interact. energy: -0.321 local terms energy: -107.941021 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -29.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -328.458749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.458749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.458749 (E_RNA) where: Base-Base interactions energy: -209.885 where: short stacking energy: -95.741 Base-Backbone interact. energy: -0.078 local terms energy: -118.496624 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -29.837 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: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -321.729968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.729968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.729968 (E_RNA) where: Base-Base interactions energy: -225.375 where: short stacking energy: -91.407 Base-Backbone interact. energy: -0.649 local terms energy: -95.705404 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -16.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -271.458902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.458902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.458902 (E_RNA) where: Base-Base interactions energy: -167.561 where: short stacking energy: -73.399 Base-Backbone interact. energy: -0.124 local terms energy: -103.773182 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -19.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -262.235137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.235137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.235137 (E_RNA) where: Base-Base interactions energy: -173.328 where: short stacking energy: -76.264 Base-Backbone interact. energy: 0.515 local terms energy: -89.421499 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -17.179 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: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -123.189052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.189052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.189052 (E_RNA) where: Base-Base interactions energy: -53.904 where: short stacking energy: -40.421 Base-Backbone interact. energy: 0.412 local terms energy: -69.697138 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -12.895 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -1.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -390.985429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.985429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.985429 (E_RNA) where: Base-Base interactions energy: -274.473 where: short stacking energy: -102.028 Base-Backbone interact. energy: -0.666 local terms energy: -115.846300 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -29.169 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: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -369.830738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.830738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.830738 (E_RNA) where: Base-Base interactions energy: -248.136 where: short stacking energy: -105.892 Base-Backbone interact. energy: -0.636 local terms energy: -121.058611 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -34.918 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: 342 Temperature: 1.000000 Total energy: -375.871590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.871590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.871590 (E_RNA) where: Base-Base interactions energy: -258.093 where: short stacking energy: -117.805 Base-Backbone interact. energy: -0.073 local terms energy: -117.705982 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -34.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -354.223608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.223608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.223608 (E_RNA) where: Base-Base interactions energy: -240.022 where: short stacking energy: -116.702 Base-Backbone interact. energy: -0.260 local terms energy: -113.940842 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -29.218 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: 342 Temperature: 1.100000 Total energy: -309.960947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.960947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.960947 (E_RNA) where: Base-Base interactions energy: -195.578 where: short stacking energy: -87.908 Base-Backbone interact. energy: -1.088 local terms energy: -113.295182 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -23.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -334.753162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.753162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.753162 (E_RNA) where: Base-Base interactions energy: -227.635 where: short stacking energy: -100.300 Base-Backbone interact. energy: 0.320 local terms energy: -107.438109 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -14.757 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: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -317.256425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.256425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.256425 (E_RNA) where: Base-Base interactions energy: -214.740 where: short stacking energy: -86.131 Base-Backbone interact. energy: -0.839 local terms energy: -101.677651 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -18.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -268.136849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.136849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.136849 (E_RNA) where: Base-Base interactions energy: -171.684 where: short stacking energy: -74.242 Base-Backbone interact. energy: -0.740 local terms energy: -95.712938 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -19.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -258.167159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.167159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.167159 (E_RNA) where: Base-Base interactions energy: -173.255 where: short stacking energy: -78.748 Base-Backbone interact. energy: -0.123 local terms energy: -84.789097 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -14.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -124.574208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.574208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.574208 (E_RNA) where: Base-Base interactions energy: -40.142 where: short stacking energy: -36.718 Base-Backbone interact. energy: 0.520 local terms energy: -84.952680 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -6.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -397.882231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.882231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.882231 (E_RNA) where: Base-Base interactions energy: -275.495 where: short stacking energy: -119.390 Base-Backbone interact. energy: -0.955 local terms energy: -121.432157 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -32.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -379.812439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.812439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.812439 (E_RNA) where: Base-Base interactions energy: -249.347 where: short stacking energy: -119.899 Base-Backbone interact. energy: -0.024 local terms energy: -130.440880 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -365.945247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.945247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.945247 (E_RNA) where: Base-Base interactions energy: -245.454 where: short stacking energy: -118.648 Base-Backbone interact. energy: 0.539 local terms energy: -121.029721 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -35.400 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: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -353.481082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.481082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.481082 (E_RNA) where: Base-Base interactions energy: -246.195 where: short stacking energy: -123.200 Base-Backbone interact. energy: -1.060 local terms energy: -106.225563 where: bonds (distance) C4'-P energy: -12.147 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -31.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -305.879344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.879344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.879344 (E_RNA) where: Base-Base interactions energy: -209.852 where: short stacking energy: -85.743 Base-Backbone interact. energy: -0.537 local terms energy: -95.490447 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -16.481 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: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -326.834174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.834174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.834174 (E_RNA) where: Base-Base interactions energy: -226.183 where: short stacking energy: -95.713 Base-Backbone interact. energy: -0.031 local terms energy: -100.619934 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -20.372 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: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -336.669905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.669905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.669905 (E_RNA) where: Base-Base interactions energy: -231.834 where: short stacking energy: -95.534 Base-Backbone interact. energy: -0.346 local terms energy: -104.489018 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -23.730 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: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -293.944564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.944564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.944564 (E_RNA) where: Base-Base interactions energy: -198.483 where: short stacking energy: -86.146 Base-Backbone interact. energy: -0.136 local terms energy: -95.325193 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -4.355 tors. eta vs tors. theta energy: -21.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -261.924757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.924757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.924757 (E_RNA) where: Base-Base interactions energy: -166.502 where: short stacking energy: -79.620 Base-Backbone interact. energy: -1.240 local terms energy: -94.183020 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -18.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -118.002273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.002273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.002273 (E_RNA) where: Base-Base interactions energy: -45.051 where: short stacking energy: -36.438 Base-Backbone interact. energy: -0.474 local terms energy: -72.477124 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: 2.876 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: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -395.440688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.440688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.440688 (E_RNA) where: Base-Base interactions energy: -274.562 where: short stacking energy: -124.733 Base-Backbone interact. energy: -0.705 local terms energy: -120.173690 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -33.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -361.604993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.604993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.604993 (E_RNA) where: Base-Base interactions energy: -250.837 where: short stacking energy: -111.591 Base-Backbone interact. energy: 0.219 local terms energy: -110.986327 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -28.206 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: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -376.046869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.046869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.046869 (E_RNA) where: Base-Base interactions energy: -255.889 where: short stacking energy: -127.955 Base-Backbone interact. energy: -0.294 local terms energy: -119.863266 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -351.478735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.478735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.478735 (E_RNA) where: Base-Base interactions energy: -239.488 where: short stacking energy: -105.008 Base-Backbone interact. energy: -0.573 local terms energy: -111.417624 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -30.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -351.735515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.735515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.735515 (E_RNA) where: Base-Base interactions energy: -242.512 where: short stacking energy: -97.340 Base-Backbone interact. energy: -0.281 local terms energy: -108.942464 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -22.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -310.008068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.008068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.008068 (E_RNA) where: Base-Base interactions energy: -196.542 where: short stacking energy: -83.237 Base-Backbone interact. energy: -0.647 local terms energy: -112.818392 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -22.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -321.526904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.526904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.526904 (E_RNA) where: Base-Base interactions energy: -221.088 where: short stacking energy: -82.627 Base-Backbone interact. energy: -0.800 local terms energy: -99.639386 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -19.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -280.067778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.067778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.067778 (E_RNA) where: Base-Base interactions energy: -183.810 where: short stacking energy: -88.675 Base-Backbone interact. energy: -0.174 local terms energy: -96.083816 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -28.761 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: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -282.104918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.104918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.104918 (E_RNA) where: Base-Base interactions energy: -179.576 where: short stacking energy: -87.000 Base-Backbone interact. energy: -0.059 local terms energy: -102.468939 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -11.795 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: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -111.213622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.213622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.213622 (E_RNA) where: Base-Base interactions energy: -47.914 where: short stacking energy: -33.267 Base-Backbone interact. energy: 0.746 local terms energy: -64.045236 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: 3.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -395.245184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.245184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.245184 (E_RNA) where: Base-Base interactions energy: -270.351 where: short stacking energy: -106.607 Base-Backbone interact. energy: -0.698 local terms energy: -124.195676 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -31.316 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: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -372.159559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.159559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.159559 (E_RNA) where: Base-Base interactions energy: -258.863 where: short stacking energy: -127.194 Base-Backbone interact. energy: -0.069 local terms energy: -113.228409 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -30.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -376.731712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.731712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.731712 (E_RNA) where: Base-Base interactions energy: -245.874 where: short stacking energy: -111.854 Base-Backbone interact. energy: -0.781 local terms energy: -130.077062 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -358.545995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.545995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.545995 (E_RNA) where: Base-Base interactions energy: -245.530 where: short stacking energy: -108.903 Base-Backbone interact. energy: -0.818 local terms energy: -112.198560 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -30.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -333.161003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.161003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.161003 (E_RNA) where: Base-Base interactions energy: -235.231 where: short stacking energy: -98.024 Base-Backbone interact. energy: -0.458 local terms energy: -97.471804 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -21.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -335.439605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.439605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.439605 (E_RNA) where: Base-Base interactions energy: -229.243 where: short stacking energy: -94.083 Base-Backbone interact. energy: -0.026 local terms energy: -106.170595 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -19.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -306.635095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.635095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.635095 (E_RNA) where: Base-Base interactions energy: -209.440 where: short stacking energy: -94.373 Base-Backbone interact. energy: -0.172 local terms energy: -97.023594 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -27.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -286.121120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.121120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.121120 (E_RNA) where: Base-Base interactions energy: -194.252 where: short stacking energy: -93.339 Base-Backbone interact. energy: 0.216 local terms energy: -92.085094 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -23.639 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: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -285.203004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.203004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.203004 (E_RNA) where: Base-Base interactions energy: -187.030 where: short stacking energy: -84.655 Base-Backbone interact. energy: -0.373 local terms energy: -97.799629 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -25.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -103.400264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.400264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.400264 (E_RNA) where: Base-Base interactions energy: -35.515 where: short stacking energy: -26.412 Base-Backbone interact. energy: -0.743 local terms energy: -67.142513 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -0.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -396.205779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.205779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.205779 (E_RNA) where: Base-Base interactions energy: -275.027 where: short stacking energy: -116.471 Base-Backbone interact. energy: -0.828 local terms energy: -120.351003 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -31.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -378.723924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.723924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.723924 (E_RNA) where: Base-Base interactions energy: -258.427 where: short stacking energy: -114.625 Base-Backbone interact. energy: -1.330 local terms energy: -118.967603 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -31.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -372.420913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.420913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.420913 (E_RNA) where: Base-Base interactions energy: -242.730 where: short stacking energy: -124.018 Base-Backbone interact. energy: 0.163 local terms energy: -129.853676 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -360.594896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.594896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.594896 (E_RNA) where: Base-Base interactions energy: -241.224 where: short stacking energy: -109.412 Base-Backbone interact. energy: -0.295 local terms energy: -119.075665 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -32.558 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: 346 Temperature: 1.100000 Total energy: -348.970978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.970978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.970978 (E_RNA) where: Base-Base interactions energy: -239.128 where: short stacking energy: -110.648 Base-Backbone interact. energy: 0.798 local terms energy: -110.640669 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -22.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -347.957132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.957132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.957132 (E_RNA) where: Base-Base interactions energy: -240.318 where: short stacking energy: -106.006 Base-Backbone interact. energy: 1.048 local terms energy: -108.686812 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -21.195 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: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -307.335297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.335297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.335297 (E_RNA) where: Base-Base interactions energy: -203.188 where: short stacking energy: -94.552 Base-Backbone interact. energy: -0.243 local terms energy: -103.904964 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -291.539743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.539743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.539743 (E_RNA) where: Base-Base interactions energy: -199.841 where: short stacking energy: -85.527 Base-Backbone interact. energy: -0.148 local terms energy: -91.551287 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -3.586 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -285.971443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.971443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.971443 (E_RNA) where: Base-Base interactions energy: -189.205 where: short stacking energy: -86.025 Base-Backbone interact. energy: 0.670 local terms energy: -97.435662 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -22.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -133.402608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.402608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.402608 (E_RNA) where: Base-Base interactions energy: -59.722 where: short stacking energy: -50.203 Base-Backbone interact. energy: -0.151 local terms energy: -73.529458 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -11.630 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -7.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -399.943495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.943495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.943495 (E_RNA) where: Base-Base interactions energy: -270.174 where: short stacking energy: -123.150 Base-Backbone interact. energy: 0.206 local terms energy: -129.975968 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -32.841 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: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -387.161389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.161389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.161389 (E_RNA) where: Base-Base interactions energy: -254.805 where: short stacking energy: -129.722 Base-Backbone interact. energy: -0.059 local terms energy: -132.297733 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -33.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -377.693808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.693808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.693808 (E_RNA) where: Base-Base interactions energy: -251.401 where: short stacking energy: -117.491 Base-Backbone interact. energy: -0.179 local terms energy: -126.113787 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -35.943 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: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -352.788312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.788312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.788312 (E_RNA) where: Base-Base interactions energy: -241.871 where: short stacking energy: -102.704 Base-Backbone interact. energy: -0.476 local terms energy: -110.441808 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -23.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -351.093994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.093994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.093994 (E_RNA) where: Base-Base interactions energy: -237.960 where: short stacking energy: -115.070 Base-Backbone interact. energy: -0.560 local terms energy: -112.573611 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -33.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -300.289257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.289257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.289257 (E_RNA) where: Base-Base interactions energy: -200.054 where: short stacking energy: -93.627 Base-Backbone interact. energy: -0.270 local terms energy: -99.965805 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -19.624 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: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -339.703835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.703835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.703835 (E_RNA) where: Base-Base interactions energy: -241.082 where: short stacking energy: -109.265 Base-Backbone interact. energy: 0.655 local terms energy: -99.276090 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -26.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -301.028571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.028571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.028571 (E_RNA) where: Base-Base interactions energy: -198.573 where: short stacking energy: -91.965 Base-Backbone interact. energy: -0.229 local terms energy: -102.227293 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -24.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -288.255011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.255011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.255011 (E_RNA) where: Base-Base interactions energy: -188.990 where: short stacking energy: -86.100 Base-Backbone interact. energy: -0.269 local terms energy: -98.996169 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -21.229 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: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -108.766662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.766662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.766662 (E_RNA) where: Base-Base interactions energy: -33.152 where: short stacking energy: -33.152 Base-Backbone interact. energy: -0.340 local terms energy: -75.275239 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -2.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -377.440392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.440392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.440392 (E_RNA) where: Base-Base interactions energy: -257.489 where: short stacking energy: -121.517 Base-Backbone interact. energy: -0.020 local terms energy: -119.931859 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -383.834697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.834697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.834697 (E_RNA) where: Base-Base interactions energy: -268.072 where: short stacking energy: -121.548 Base-Backbone interact. energy: -0.007 local terms energy: -115.756331 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -33.214 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: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -373.285920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.285920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.285920 (E_RNA) where: Base-Base interactions energy: -251.461 where: short stacking energy: -118.282 Base-Backbone interact. energy: -0.222 local terms energy: -121.602500 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -31.756 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: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -347.033389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.033389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.033389 (E_RNA) where: Base-Base interactions energy: -237.714 where: short stacking energy: -100.786 Base-Backbone interact. energy: -0.531 local terms energy: -108.788886 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -26.547 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: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -354.152716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.152716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.152716 (E_RNA) where: Base-Base interactions energy: -237.367 where: short stacking energy: -108.025 Base-Backbone interact. energy: -0.040 local terms energy: -116.745562 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -30.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -299.633738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.633738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.633738 (E_RNA) where: Base-Base interactions energy: -197.810 where: short stacking energy: -89.447 Base-Backbone interact. energy: 1.643 local terms energy: -103.466222 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -22.073 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: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -327.683415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.683415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.683415 (E_RNA) where: Base-Base interactions energy: -243.817 where: short stacking energy: -109.855 Base-Backbone interact. energy: -0.400 local terms energy: -83.465982 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -7.730 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -23.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -296.475161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.475161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.475161 (E_RNA) where: Base-Base interactions energy: -207.800 where: short stacking energy: -90.502 Base-Backbone interact. energy: -0.414 local terms energy: -88.261164 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -21.228 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: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -270.513940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.513940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.513940 (E_RNA) where: Base-Base interactions energy: -170.432 where: short stacking energy: -71.218 Base-Backbone interact. energy: -0.663 local terms energy: -99.418849 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -19.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -127.211692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.211692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.211692 (E_RNA) where: Base-Base interactions energy: -42.419 where: short stacking energy: -33.620 Base-Backbone interact. energy: -1.147 local terms energy: -83.645002 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -5.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -380.624571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.624571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.624571 (E_RNA) where: Base-Base interactions energy: -258.490 where: short stacking energy: -121.985 Base-Backbone interact. energy: -0.419 local terms energy: -121.715513 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -34.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -373.499097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.499097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.499097 (E_RNA) where: Base-Base interactions energy: -252.074 where: short stacking energy: -118.006 Base-Backbone interact. energy: -0.857 local terms energy: -120.567766 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -33.704 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: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -372.594481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.594481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.594481 (E_RNA) where: Base-Base interactions energy: -262.841 where: short stacking energy: -121.092 Base-Backbone interact. energy: -0.723 local terms energy: -109.030882 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -357.932626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.932626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.932626 (E_RNA) where: Base-Base interactions energy: -242.596 where: short stacking energy: -115.176 Base-Backbone interact. energy: -0.078 local terms energy: -115.258394 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -30.248 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: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -339.492655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.492655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.492655 (E_RNA) where: Base-Base interactions energy: -239.598 where: short stacking energy: -101.915 Base-Backbone interact. energy: -0.360 local terms energy: -99.534609 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -25.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -336.161959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.161959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.161959 (E_RNA) where: Base-Base interactions energy: -244.741 where: short stacking energy: -100.120 Base-Backbone interact. energy: 0.075 local terms energy: -91.496074 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -20.131 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: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -295.776615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.776615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.776615 (E_RNA) where: Base-Base interactions energy: -199.534 where: short stacking energy: -97.464 Base-Backbone interact. energy: 0.222 local terms energy: -96.464337 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -24.996 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: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -278.173144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.173144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.173144 (E_RNA) where: Base-Base interactions energy: -178.282 where: short stacking energy: -84.355 Base-Backbone interact. energy: 0.634 local terms energy: -100.525954 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -17.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -248.389152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.389152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.389152 (E_RNA) where: Base-Base interactions energy: -162.897 where: short stacking energy: -68.883 Base-Backbone interact. energy: -0.237 local terms energy: -85.255072 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -13.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -117.833119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.833119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.833119 (E_RNA) where: Base-Base interactions energy: -49.568 where: short stacking energy: -47.520 Base-Backbone interact. energy: 0.377 local terms energy: -68.642328 where: bonds (distance) C4'-P energy: -10.944 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -7.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -391.912514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.912514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.912514 (E_RNA) where: Base-Base interactions energy: -262.006 where: short stacking energy: -120.828 Base-Backbone interact. energy: -0.281 local terms energy: -129.625051 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -31.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -389.158879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.158879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.158879 (E_RNA) where: Base-Base interactions energy: -257.351 where: short stacking energy: -118.802 Base-Backbone interact. energy: -0.942 local terms energy: -130.866283 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -35.156 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: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -370.253186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.253186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.253186 (E_RNA) where: Base-Base interactions energy: -261.504 where: short stacking energy: -106.795 Base-Backbone interact. energy: 0.839 local terms energy: -109.587788 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -26.990 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: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -361.967122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.967122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.967122 (E_RNA) where: Base-Base interactions energy: -242.842 where: short stacking energy: -112.244 Base-Backbone interact. energy: -0.220 local terms energy: -118.905231 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -35.037 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: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -339.936968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.936968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.936968 (E_RNA) where: Base-Base interactions energy: -232.498 where: short stacking energy: -98.861 Base-Backbone interact. energy: -0.394 local terms energy: -107.044710 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -22.185 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: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -331.348101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.348101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.348101 (E_RNA) where: Base-Base interactions energy: -231.147 where: short stacking energy: -97.073 Base-Backbone interact. energy: -1.786 local terms energy: -98.415038 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -19.964 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: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -280.960212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.960212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.960212 (E_RNA) where: Base-Base interactions energy: -183.327 where: short stacking energy: -88.940 Base-Backbone interact. energy: 0.200 local terms energy: -97.832943 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -18.232 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: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -262.394930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.394930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.394930 (E_RNA) where: Base-Base interactions energy: -166.829 where: short stacking energy: -77.347 Base-Backbone interact. energy: 0.321 local terms energy: -95.887102 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -15.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -281.000831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.000831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.000831 (E_RNA) where: Base-Base interactions energy: -179.810 where: short stacking energy: -77.390 Base-Backbone interact. energy: 2.204 local terms energy: -103.394745 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -16.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -123.041142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.041142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.041142 (E_RNA) where: Base-Base interactions energy: -45.177 where: short stacking energy: -45.177 Base-Backbone interact. energy: -0.227 local terms energy: -77.637739 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -15.944 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: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -385.019450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.019450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.019450 (E_RNA) where: Base-Base interactions energy: -258.353 where: short stacking energy: -125.984 Base-Backbone interact. energy: -0.128 local terms energy: -126.538505 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -35.465 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: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -373.273959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.273959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.273959 (E_RNA) where: Base-Base interactions energy: -254.019 where: short stacking energy: -101.514 Base-Backbone interact. energy: -0.985 local terms energy: -118.270089 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -27.717 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: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -373.684988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.684988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.684988 (E_RNA) where: Base-Base interactions energy: -247.579 where: short stacking energy: -119.044 Base-Backbone interact. energy: -0.307 local terms energy: -125.799201 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -28.971 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: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -357.588141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.588141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.588141 (E_RNA) where: Base-Base interactions energy: -252.043 where: short stacking energy: -106.717 Base-Backbone interact. energy: -0.371 local terms energy: -105.173730 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -25.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -353.861462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.861462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.861462 (E_RNA) where: Base-Base interactions energy: -241.221 where: short stacking energy: -121.162 Base-Backbone interact. energy: -0.004 local terms energy: -112.636477 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -290.000225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.000225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.000225 (E_RNA) where: Base-Base interactions energy: -200.702 where: short stacking energy: -84.491 Base-Backbone interact. energy: -0.045 local terms energy: -89.254098 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -21.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -330.302735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.302735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.302735 (E_RNA) where: Base-Base interactions energy: -227.899 where: short stacking energy: -95.114 Base-Backbone interact. energy: -0.309 local terms energy: -102.094572 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -21.766 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: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -265.477424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.477424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.477424 (E_RNA) where: Base-Base interactions energy: -179.472 where: short stacking energy: -77.330 Base-Backbone interact. energy: -0.318 local terms energy: -85.687476 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -14.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -231.825961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.825961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.825961 (E_RNA) where: Base-Base interactions energy: -140.677 where: short stacking energy: -55.368 Base-Backbone interact. energy: -0.443 local terms energy: -90.706635 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -11.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -107.285372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.285372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.285372 (E_RNA) where: Base-Base interactions energy: -47.387 where: short stacking energy: -41.438 Base-Backbone interact. energy: -0.134 local terms energy: -59.763975 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -9.442 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: 0.197 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: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -393.570279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.570279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.570279 (E_RNA) where: Base-Base interactions energy: -260.458 where: short stacking energy: -126.362 Base-Backbone interact. energy: -0.297 local terms energy: -132.815697 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -33.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -365.029695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.029695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.029695 (E_RNA) where: Base-Base interactions energy: -251.732 where: short stacking energy: -101.015 Base-Backbone interact. energy: 0.017 local terms energy: -113.314607 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -26.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -365.359689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.359689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.359689 (E_RNA) where: Base-Base interactions energy: -260.377 where: short stacking energy: -109.032 Base-Backbone interact. energy: -0.666 local terms energy: -104.316002 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -25.956 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: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -362.654175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.654175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.654175 (E_RNA) where: Base-Base interactions energy: -246.438 where: short stacking energy: -104.663 Base-Backbone interact. energy: -0.666 local terms energy: -115.549544 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -25.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -350.836661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.836661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.836661 (E_RNA) where: Base-Base interactions energy: -243.108 where: short stacking energy: -110.370 Base-Backbone interact. energy: -0.814 local terms energy: -106.914619 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -30.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -303.238698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.238698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.238698 (E_RNA) where: Base-Base interactions energy: -206.641 where: short stacking energy: -91.524 Base-Backbone interact. energy: 1.830 local terms energy: -98.427515 where: bonds (distance) C4'-P energy: -10.364 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -27.092 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: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -330.560349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.560349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.560349 (E_RNA) where: Base-Base interactions energy: -235.494 where: short stacking energy: -93.677 Base-Backbone interact. energy: -0.781 local terms energy: -94.285502 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -18.277 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: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -266.228002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.228002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.228002 (E_RNA) where: Base-Base interactions energy: -182.451 where: short stacking energy: -81.460 Base-Backbone interact. energy: -0.251 local terms energy: -83.525655 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -13.241 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: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -233.999718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.999718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.999718 (E_RNA) where: Base-Base interactions energy: -144.717 where: short stacking energy: -64.002 Base-Backbone interact. energy: -0.035 local terms energy: -89.247250 where: bonds (distance) C4'-P energy: -12.037 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -15.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -104.563486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.563486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.563486 (E_RNA) where: Base-Base interactions energy: -34.274 where: short stacking energy: -25.828 Base-Backbone interact. energy: -0.309 local terms energy: -69.981102 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: 2.572 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: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -399.908454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.908454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.908454 (E_RNA) where: Base-Base interactions energy: -266.365 where: short stacking energy: -126.814 Base-Backbone interact. energy: -0.193 local terms energy: -133.350739 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -36.509 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: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -366.651001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.651001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.651001 (E_RNA) where: Base-Base interactions energy: -250.028 where: short stacking energy: -89.666 Base-Backbone interact. energy: -0.339 local terms energy: -116.283271 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -22.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -366.352003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.352003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.352003 (E_RNA) where: Base-Base interactions energy: -250.612 where: short stacking energy: -117.639 Base-Backbone interact. energy: -1.410 local terms energy: -114.330285 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -28.095 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: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -346.815697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.815697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.815697 (E_RNA) where: Base-Base interactions energy: -238.142 where: short stacking energy: -112.923 Base-Backbone interact. energy: -0.086 local terms energy: -108.587315 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -25.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -352.355017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.355017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.355017 (E_RNA) where: Base-Base interactions energy: -235.796 where: short stacking energy: -105.891 Base-Backbone interact. energy: -0.486 local terms energy: -116.073855 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -30.220 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: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -317.716179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.716179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.716179 (E_RNA) where: Base-Base interactions energy: -220.466 where: short stacking energy: -89.888 Base-Backbone interact. energy: -1.192 local terms energy: -96.058623 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -21.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -289.899738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.899738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.899738 (E_RNA) where: Base-Base interactions energy: -188.344 where: short stacking energy: -81.387 Base-Backbone interact. energy: -0.118 local terms energy: -101.437827 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -19.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -241.263525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.263525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.263525 (E_RNA) where: Base-Base interactions energy: -152.928 where: short stacking energy: -68.584 Base-Backbone interact. energy: -0.983 local terms energy: -87.352890 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -13.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -261.678143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.678143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.678143 (E_RNA) where: Base-Base interactions energy: -163.530 where: short stacking energy: -76.875 Base-Backbone interact. energy: -0.380 local terms energy: -97.768639 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -18.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -110.396857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.396857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.396857 (E_RNA) where: Base-Base interactions energy: -40.276 where: short stacking energy: -40.164 Base-Backbone interact. energy: -0.102 local terms energy: -70.019199 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -0.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -383.539018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.539018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.539018 (E_RNA) where: Base-Base interactions energy: -252.914 where: short stacking energy: -127.669 Base-Backbone interact. energy: -0.062 local terms energy: -130.563317 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -360.441393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.441393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.441393 (E_RNA) where: Base-Base interactions energy: -247.101 where: short stacking energy: -88.183 Base-Backbone interact. energy: -0.334 local terms energy: -113.006367 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -25.123 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: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -366.198528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.198528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.198528 (E_RNA) where: Base-Base interactions energy: -254.136 where: short stacking energy: -116.534 Base-Backbone interact. energy: -0.060 local terms energy: -112.002742 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -31.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -352.168944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.168944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.168944 (E_RNA) where: Base-Base interactions energy: -245.205 where: short stacking energy: -117.802 Base-Backbone interact. energy: 0.988 local terms energy: -107.952026 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -30.313 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: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -351.656731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.656731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.656731 (E_RNA) where: Base-Base interactions energy: -240.598 where: short stacking energy: -99.996 Base-Backbone interact. energy: -0.020 local terms energy: -111.038800 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -24.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -334.775792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.775792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.775792 (E_RNA) where: Base-Base interactions energy: -229.007 where: short stacking energy: -95.660 Base-Backbone interact. energy: -0.253 local terms energy: -105.516287 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -22.351 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: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -273.835983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.835983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.835983 (E_RNA) where: Base-Base interactions energy: -180.086 where: short stacking energy: -77.318 Base-Backbone interact. energy: -0.824 local terms energy: -92.925917 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -18.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -302.878654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.878654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.878654 (E_RNA) where: Base-Base interactions energy: -205.212 where: short stacking energy: -93.368 Base-Backbone interact. energy: -0.091 local terms energy: -97.575668 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -24.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -242.159490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.159490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.159490 (E_RNA) where: Base-Base interactions energy: -161.185 where: short stacking energy: -69.632 Base-Backbone interact. energy: -1.761 local terms energy: -79.213750 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -12.789 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: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -120.204073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.204073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.204073 (E_RNA) where: Base-Base interactions energy: -49.558 where: short stacking energy: -42.124 Base-Backbone interact. energy: 1.254 local terms energy: -71.900364 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -0.770 tors. eta vs tors. theta energy: -5.641 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: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -384.938476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.938476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.938476 (E_RNA) where: Base-Base interactions energy: -256.956 where: short stacking energy: -109.920 Base-Backbone interact. energy: -0.078 local terms energy: -127.904520 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -36.716 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: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -379.818797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.818797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.818797 (E_RNA) where: Base-Base interactions energy: -258.016 where: short stacking energy: -118.413 Base-Backbone interact. energy: -0.072 local terms energy: -121.730103 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -34.328 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: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -379.871061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.871061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.871061 (E_RNA) where: Base-Base interactions energy: -259.251 where: short stacking energy: -91.068 Base-Backbone interact. energy: -1.384 local terms energy: -119.236157 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -26.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -364.082748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.082748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.082748 (E_RNA) where: Base-Base interactions energy: -245.312 where: short stacking energy: -113.451 Base-Backbone interact. energy: -0.314 local terms energy: -118.456906 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -30.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -329.419891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.419891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.419891 (E_RNA) where: Base-Base interactions energy: -220.387 where: short stacking energy: -97.133 Base-Backbone interact. energy: -0.092 local terms energy: -108.940934 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -26.829 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: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -344.331042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.331042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.331042 (E_RNA) where: Base-Base interactions energy: -233.602 where: short stacking energy: -102.403 Base-Backbone interact. energy: -2.005 local terms energy: -108.724192 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -23.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -273.506512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.506512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.506512 (E_RNA) where: Base-Base interactions energy: -191.295 where: short stacking energy: -84.166 Base-Backbone interact. energy: 2.414 local terms energy: -84.625375 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -17.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -236.844687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.844687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.844687 (E_RNA) where: Base-Base interactions energy: -166.409 where: short stacking energy: -70.747 Base-Backbone interact. energy: 0.733 local terms energy: -71.168774 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -12.087 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -9.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -305.313819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.313819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.313819 (E_RNA) where: Base-Base interactions energy: -205.399 where: short stacking energy: -91.670 Base-Backbone interact. energy: 0.779 local terms energy: -100.694414 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -25.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -135.045850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.045850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.045850 (E_RNA) where: Base-Base interactions energy: -55.042 where: short stacking energy: -53.517 Base-Backbone interact. energy: -0.664 local terms energy: -79.339380 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -9.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -390.643617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.643617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.643617 (E_RNA) where: Base-Base interactions energy: -258.477 where: short stacking energy: -125.470 Base-Backbone interact. energy: -0.065 local terms energy: -132.101322 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -36.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -374.577044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.577044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.577044 (E_RNA) where: Base-Base interactions energy: -250.826 where: short stacking energy: -120.363 Base-Backbone interact. energy: -0.390 local terms energy: -123.361336 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -31.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -378.614098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.614098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.614098 (E_RNA) where: Base-Base interactions energy: -261.206 where: short stacking energy: -101.037 Base-Backbone interact. energy: -1.002 local terms energy: -116.405902 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -24.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -346.280695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.280695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.280695 (E_RNA) where: Base-Base interactions energy: -240.127 where: short stacking energy: -102.902 Base-Backbone interact. energy: -0.020 local terms energy: -106.134382 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -23.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -354.326922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.326922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.326922 (E_RNA) where: Base-Base interactions energy: -238.990 where: short stacking energy: -102.322 Base-Backbone interact. energy: -2.531 local terms energy: -112.805823 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -30.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -304.092509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.092509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.092509 (E_RNA) where: Base-Base interactions energy: -209.589 where: short stacking energy: -79.866 Base-Backbone interact. energy: -0.160 local terms energy: -94.343076 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -14.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -242.241570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.241570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.241570 (E_RNA) where: Base-Base interactions energy: -163.614 where: short stacking energy: -71.363 Base-Backbone interact. energy: -0.181 local terms energy: -78.446475 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -12.819 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -8.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -282.988849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.988849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.988849 (E_RNA) where: Base-Base interactions energy: -194.118 where: short stacking energy: -82.749 Base-Backbone interact. energy: -0.834 local terms energy: -88.036872 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -17.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -243.865229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.865229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.865229 (E_RNA) where: Base-Base interactions energy: -166.052 where: short stacking energy: -81.695 Base-Backbone interact. energy: 0.284 local terms energy: -78.097450 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -13.837 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: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -125.461475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.461475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.461475 (E_RNA) where: Base-Base interactions energy: -59.030 where: short stacking energy: -43.354 Base-Backbone interact. energy: 0.027 local terms energy: -66.458200 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -0.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -379.463996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.463996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.463996 (E_RNA) where: Base-Base interactions energy: -254.898 where: short stacking energy: -125.846 Base-Backbone interact. energy: -0.074 local terms energy: -124.491715 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -32.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -403.840550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.840550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.840550 (E_RNA) where: Base-Base interactions energy: -278.025 where: short stacking energy: -124.852 Base-Backbone interact. energy: -0.488 local terms energy: -125.328034 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -35.747 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: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -371.771374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.771374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.771374 (E_RNA) where: Base-Base interactions energy: -250.803 where: short stacking energy: -119.324 Base-Backbone interact. energy: -0.094 local terms energy: -120.874931 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -345.528815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.528815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.528815 (E_RNA) where: Base-Base interactions energy: -235.885 where: short stacking energy: -95.964 Base-Backbone interact. energy: -0.265 local terms energy: -109.378948 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -24.863 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: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -347.504938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.504938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.504938 (E_RNA) where: Base-Base interactions energy: -232.947 where: short stacking energy: -102.059 Base-Backbone interact. energy: -0.323 local terms energy: -114.235272 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -25.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -306.043426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.043426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.043426 (E_RNA) where: Base-Base interactions energy: -198.938 where: short stacking energy: -88.396 Base-Backbone interact. energy: -0.728 local terms energy: -106.376960 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -23.158 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: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -244.740845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.740845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.740845 (E_RNA) where: Base-Base interactions energy: -162.102 where: short stacking energy: -73.793 Base-Backbone interact. energy: -0.323 local terms energy: -82.316315 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -17.513 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: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -282.872819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.872819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.872819 (E_RNA) where: Base-Base interactions energy: -179.494 where: short stacking energy: -74.251 Base-Backbone interact. energy: 0.459 local terms energy: -103.837725 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -14.498 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: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -260.729493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.729493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.729493 (E_RNA) where: Base-Base interactions energy: -174.797 where: short stacking energy: -83.159 Base-Backbone interact. energy: -0.286 local terms energy: -85.645949 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -12.913 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -19.360 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: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -113.267468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.267468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.267468 (E_RNA) where: Base-Base interactions energy: -44.279 where: short stacking energy: -38.393 Base-Backbone interact. energy: 0.761 local terms energy: -69.749430 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -12.628 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -5.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -399.589439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.589439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.589439 (E_RNA) where: Base-Base interactions energy: -274.277 where: short stacking energy: -110.118 Base-Backbone interact. energy: -0.634 local terms energy: -124.678632 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -29.807 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: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -374.961253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.961253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.961253 (E_RNA) where: Base-Base interactions energy: -249.688 where: short stacking energy: -117.106 Base-Backbone interact. energy: -0.020 local terms energy: -125.253551 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -35.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -359.985959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.985959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.985959 (E_RNA) where: Base-Base interactions energy: -241.481 where: short stacking energy: -93.412 Base-Backbone interact. energy: -0.612 local terms energy: -117.893046 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -365.731971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.731971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.731971 (E_RNA) where: Base-Base interactions energy: -248.091 where: short stacking energy: -116.792 Base-Backbone interact. energy: -0.267 local terms energy: -117.374092 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -29.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -309.354009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.354009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.354009 (E_RNA) where: Base-Base interactions energy: -201.209 where: short stacking energy: -88.966 Base-Backbone interact. energy: -0.042 local terms energy: -108.102896 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -25.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -346.500005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.500005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.500005 (E_RNA) where: Base-Base interactions energy: -235.146 where: short stacking energy: -93.026 Base-Backbone interact. energy: 1.238 local terms energy: -112.592647 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -23.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -306.205375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.205375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.205375 (E_RNA) where: Base-Base interactions energy: -200.628 where: short stacking energy: -96.067 Base-Backbone interact. energy: -0.649 local terms energy: -104.928783 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -24.071 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: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -283.804354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.804354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.804354 (E_RNA) where: Base-Base interactions energy: -184.775 where: short stacking energy: -82.935 Base-Backbone interact. energy: -0.102 local terms energy: -98.927605 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -21.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -247.330966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.330966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.330966 (E_RNA) where: Base-Base interactions energy: -164.664 where: short stacking energy: -75.296 Base-Backbone interact. energy: 0.219 local terms energy: -82.885960 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -11.844 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -15.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -117.539055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.539055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.539055 (E_RNA) where: Base-Base interactions energy: -55.713 where: short stacking energy: -42.133 Base-Backbone interact. energy: -0.370 local terms energy: -61.455721 where: bonds (distance) C4'-P energy: -11.583 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: -2.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -389.238362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.238362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.238362 (E_RNA) where: Base-Base interactions energy: -272.323 where: short stacking energy: -104.472 Base-Backbone interact. energy: -0.463 local terms energy: -116.452907 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -357.543170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.543170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.543170 (E_RNA) where: Base-Base interactions energy: -241.851 where: short stacking energy: -101.157 Base-Backbone interact. energy: -0.057 local terms energy: -115.635583 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -25.200 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: 359 Temperature: 1.000000 Total energy: -371.434587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.434587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.434587 (E_RNA) where: Base-Base interactions energy: -255.631 where: short stacking energy: -110.851 Base-Backbone interact. energy: -0.003 local terms energy: -115.800304 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -27.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -325.726041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.726041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.726041 (E_RNA) where: Base-Base interactions energy: -235.575 where: short stacking energy: -105.782 Base-Backbone interact. energy: -0.001 local terms energy: -90.150083 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -12.817 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -21.381 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: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -359.118284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.118284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.118284 (E_RNA) where: Base-Base interactions energy: -252.947 where: short stacking energy: -113.943 Base-Backbone interact. energy: -0.896 local terms energy: -105.275159 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -27.457 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: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -326.821366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.821366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.821366 (E_RNA) where: Base-Base interactions energy: -227.332 where: short stacking energy: -90.091 Base-Backbone interact. energy: -0.210 local terms energy: -99.279017 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -17.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -272.370959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.370959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.370959 (E_RNA) where: Base-Base interactions energy: -186.029 where: short stacking energy: -81.039 Base-Backbone interact. energy: -0.069 local terms energy: -86.272477 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -19.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -276.018279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.018279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.018279 (E_RNA) where: Base-Base interactions energy: -180.009 where: short stacking energy: -85.983 Base-Backbone interact. energy: -0.296 local terms energy: -95.714042 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -24.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -277.269912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.269912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.269912 (E_RNA) where: Base-Base interactions energy: -190.143 where: short stacking energy: -65.903 Base-Backbone interact. energy: -0.388 local terms energy: -86.739446 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -14.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -110.804849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.804849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.804849 (E_RNA) where: Base-Base interactions energy: -46.593 where: short stacking energy: -18.800 Base-Backbone interact. energy: 0.686 local terms energy: -64.897153 where: bonds (distance) C4'-P energy: -12.298 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -0.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -388.414597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.414597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.414597 (E_RNA) where: Base-Base interactions energy: -273.211 where: short stacking energy: -93.555 Base-Backbone interact. energy: -1.258 local terms energy: -113.945908 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -25.913 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: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -361.059865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.059865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.059865 (E_RNA) where: Base-Base interactions energy: -250.515 where: short stacking energy: -108.748 Base-Backbone interact. energy: -0.326 local terms energy: -110.218290 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -23.834 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: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -338.252343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.252343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.252343 (E_RNA) where: Base-Base interactions energy: -230.192 where: short stacking energy: -105.294 Base-Backbone interact. energy: -0.868 local terms energy: -107.191882 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -27.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -375.793027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.793027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.793027 (E_RNA) where: Base-Base interactions energy: -250.552 where: short stacking energy: -120.993 Base-Backbone interact. energy: -0.815 local terms energy: -124.426696 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -337.214733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.214733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.214733 (E_RNA) where: Base-Base interactions energy: -240.000 where: short stacking energy: -92.525 Base-Backbone interact. energy: -0.280 local terms energy: -96.935387 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -12.621 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: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -334.147363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.147363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.147363 (E_RNA) where: Base-Base interactions energy: -222.700 where: short stacking energy: -103.069 Base-Backbone interact. energy: -0.685 local terms energy: -110.762975 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -24.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -307.556449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.556449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.556449 (E_RNA) where: Base-Base interactions energy: -213.559 where: short stacking energy: -95.039 Base-Backbone interact. energy: -0.091 local terms energy: -93.906378 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -26.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -296.929671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.929671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.929671 (E_RNA) where: Base-Base interactions energy: -193.047 where: short stacking energy: -84.227 Base-Backbone interact. energy: -0.070 local terms energy: -103.812578 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -22.481 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: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -280.730605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.730605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.730605 (E_RNA) where: Base-Base interactions energy: -187.747 where: short stacking energy: -81.831 Base-Backbone interact. energy: -0.259 local terms energy: -92.724593 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -17.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -174.443793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.443793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.443793 (E_RNA) where: Base-Base interactions energy: -100.493 where: short stacking energy: -45.760 Base-Backbone interact. energy: -0.620 local terms energy: -73.330930 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -2.323 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: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -396.110056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.110056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.110056 (E_RNA) where: Base-Base interactions energy: -277.448 where: short stacking energy: -105.503 Base-Backbone interact. energy: 1.203 local terms energy: -119.864873 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -30.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -337.852271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.852271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.852271 (E_RNA) where: Base-Base interactions energy: -230.111 where: short stacking energy: -101.221 Base-Backbone interact. energy: -0.108 local terms energy: -107.633131 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -347.085013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.085013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.085013 (E_RNA) where: Base-Base interactions energy: -237.779 where: short stacking energy: -104.367 Base-Backbone interact. energy: 0.398 local terms energy: -109.703309 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -26.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -356.233754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.233754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.233754 (E_RNA) where: Base-Base interactions energy: -240.993 where: short stacking energy: -113.567 Base-Backbone interact. energy: -0.055 local terms energy: -115.185990 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -31.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -334.527084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.527084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.527084 (E_RNA) where: Base-Base interactions energy: -228.527 where: short stacking energy: -94.294 Base-Backbone interact. energy: 0.481 local terms energy: -106.481222 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -26.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -334.987486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.987486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.987486 (E_RNA) where: Base-Base interactions energy: -222.797 where: short stacking energy: -95.117 Base-Backbone interact. energy: -0.067 local terms energy: -112.123891 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -27.805 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: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -301.669071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.669071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.669071 (E_RNA) where: Base-Base interactions energy: -197.350 where: short stacking energy: -89.656 Base-Backbone interact. energy: -0.287 local terms energy: -104.031986 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -16.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -280.011550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.011550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.011550 (E_RNA) where: Base-Base interactions energy: -178.841 where: short stacking energy: -80.713 Base-Backbone interact. energy: -0.492 local terms energy: -100.677997 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -22.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -299.945789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.945789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.945789 (E_RNA) where: Base-Base interactions energy: -199.565 where: short stacking energy: -82.721 Base-Backbone interact. energy: -0.116 local terms energy: -100.264701 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -25.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -145.046655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.046655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.046655 (E_RNA) where: Base-Base interactions energy: -80.204 where: short stacking energy: -34.481 Base-Backbone interact. energy: 0.040 local terms energy: -64.882039 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -5.011 tors. eta vs tors. theta energy: 3.672 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: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -390.071819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.071819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.071819 (E_RNA) where: Base-Base interactions energy: -273.065 where: short stacking energy: -97.466 Base-Backbone interact. energy: 0.880 local terms energy: -117.886968 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -28.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -364.232319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.232319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.232319 (E_RNA) where: Base-Base interactions energy: -245.904 where: short stacking energy: -124.029 Base-Backbone interact. energy: 0.562 local terms energy: -118.890001 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -35.329 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: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -359.006626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.006626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.006626 (E_RNA) where: Base-Base interactions energy: -249.394 where: short stacking energy: -115.442 Base-Backbone interact. energy: -0.013 local terms energy: -109.598894 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -31.346 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: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -350.012171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.012171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.012171 (E_RNA) where: Base-Base interactions energy: -241.681 where: short stacking energy: -104.931 Base-Backbone interact. energy: -0.224 local terms energy: -108.107357 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -22.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -353.943427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.943427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.943427 (E_RNA) where: Base-Base interactions energy: -239.948 where: short stacking energy: -115.955 Base-Backbone interact. energy: -0.064 local terms energy: -113.931692 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -30.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -320.393718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.393718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.393718 (E_RNA) where: Base-Base interactions energy: -223.498 where: short stacking energy: -90.623 Base-Backbone interact. energy: -0.332 local terms energy: -96.563340 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -15.047 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: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -305.497544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.497544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.497544 (E_RNA) where: Base-Base interactions energy: -206.772 where: short stacking energy: -84.557 Base-Backbone interact. energy: -0.388 local terms energy: -98.337828 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -26.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -285.106817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.106817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.106817 (E_RNA) where: Base-Base interactions energy: -188.462 where: short stacking energy: -88.508 Base-Backbone interact. energy: -0.241 local terms energy: -96.403441 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -20.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -115.687671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.687671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.687671 (E_RNA) where: Base-Base interactions energy: -41.462 where: short stacking energy: -22.003 Base-Backbone interact. energy: 0.494 local terms energy: -74.720211 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -1.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -259.738162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.738162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.738162 (E_RNA) where: Base-Base interactions energy: -169.797 where: short stacking energy: -78.916 Base-Backbone interact. energy: -1.060 local terms energy: -88.881251 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -20.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -403.587985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.587985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.587985 (E_RNA) where: Base-Base interactions energy: -281.990 where: short stacking energy: -119.054 Base-Backbone interact. energy: 3.566 local terms energy: -125.164394 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -35.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -347.303790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.303790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.303790 (E_RNA) where: Base-Base interactions energy: -229.709 where: short stacking energy: -103.850 Base-Backbone interact. energy: -0.285 local terms energy: -117.310255 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -27.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -363.496131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.496131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.496131 (E_RNA) where: Base-Base interactions energy: -237.238 where: short stacking energy: -112.477 Base-Backbone interact. energy: -0.133 local terms energy: -126.125611 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -31.150 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: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -361.051367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.051367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.051367 (E_RNA) where: Base-Base interactions energy: -239.709 where: short stacking energy: -111.250 Base-Backbone interact. energy: -0.725 local terms energy: -120.617140 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -32.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -355.350249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.350249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.350249 (E_RNA) where: Base-Base interactions energy: -259.043 where: short stacking energy: -105.852 Base-Backbone interact. energy: -0.389 local terms energy: -95.917863 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -13.491 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -25.131 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: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -325.565136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.565136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.565136 (E_RNA) where: Base-Base interactions energy: -213.854 where: short stacking energy: -102.147 Base-Backbone interact. energy: -0.088 local terms energy: -111.622949 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -29.889 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: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -315.079041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.079041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.079041 (E_RNA) where: Base-Base interactions energy: -210.606 where: short stacking energy: -85.417 Base-Backbone interact. energy: 2.438 local terms energy: -106.911518 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -20.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -276.697688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.697688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.697688 (E_RNA) where: Base-Base interactions energy: -188.505 where: short stacking energy: -88.652 Base-Backbone interact. energy: -0.250 local terms energy: -87.943256 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -14.566 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: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -121.431217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.431217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.431217 (E_RNA) where: Base-Base interactions energy: -51.757 where: short stacking energy: -38.262 Base-Backbone interact. energy: -0.392 local terms energy: -69.281698 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -4.578 tors. eta vs tors. theta energy: -5.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -245.393547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.393547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.393547 (E_RNA) where: Base-Base interactions energy: -165.061 where: short stacking energy: -69.704 Base-Backbone interact. energy: -0.338 local terms energy: -79.994663 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: 0.355 tors. eta vs tors. theta energy: -15.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -406.338254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.338254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.338254 (E_RNA) where: Base-Base interactions energy: -273.348 where: short stacking energy: -113.355 Base-Backbone interact. energy: -0.781 local terms energy: -132.208851 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -375.032992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.032992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.032992 (E_RNA) where: Base-Base interactions energy: -245.873 where: short stacking energy: -120.427 Base-Backbone interact. energy: -0.011 local terms energy: -129.149575 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -37.001 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: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -377.745590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.745590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.745590 (E_RNA) where: Base-Base interactions energy: -256.264 where: short stacking energy: -128.434 Base-Backbone interact. energy: -0.101 local terms energy: -121.381368 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -34.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -355.159903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.159903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.159903 (E_RNA) where: Base-Base interactions energy: -239.604 where: short stacking energy: -106.848 Base-Backbone interact. energy: -0.048 local terms energy: -115.507480 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -30.496 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: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -353.123504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.123504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.123504 (E_RNA) where: Base-Base interactions energy: -253.259 where: short stacking energy: -108.909 Base-Backbone interact. energy: -0.244 local terms energy: -99.620571 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -25.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -288.851059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.851059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.851059 (E_RNA) where: Base-Base interactions energy: -179.125 where: short stacking energy: -74.411 Base-Backbone interact. energy: -0.316 local terms energy: -109.410554 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -22.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -323.718694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.718694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.718694 (E_RNA) where: Base-Base interactions energy: -217.885 where: short stacking energy: -92.316 Base-Backbone interact. energy: -0.277 local terms energy: -105.557303 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -23.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -239.756826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.756826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.756826 (E_RNA) where: Base-Base interactions energy: -153.381 where: short stacking energy: -71.481 Base-Backbone interact. energy: -0.312 local terms energy: -86.063459 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -11.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -260.184755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.184755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.184755 (E_RNA) where: Base-Base interactions energy: -167.341 where: short stacking energy: -88.503 Base-Backbone interact. energy: -0.063 local terms energy: -92.780888 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -19.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -119.213367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.213367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.213367 (E_RNA) where: Base-Base interactions energy: -42.807 where: short stacking energy: -39.389 Base-Backbone interact. energy: -0.104 local terms energy: -76.302132 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -2.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -405.266350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.266350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.266350 (E_RNA) where: Base-Base interactions energy: -282.256 where: short stacking energy: -102.755 Base-Backbone interact. energy: -0.622 local terms energy: -122.388691 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -31.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -368.136173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.136173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.136173 (E_RNA) where: Base-Base interactions energy: -243.879 where: short stacking energy: -116.564 Base-Backbone interact. energy: -0.116 local terms energy: -124.140488 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -32.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -363.351937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.351937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.351937 (E_RNA) where: Base-Base interactions energy: -242.144 where: short stacking energy: -106.224 Base-Backbone interact. energy: -0.389 local terms energy: -120.818552 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -27.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -356.253867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.253867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.253867 (E_RNA) where: Base-Base interactions energy: -240.860 where: short stacking energy: -98.244 Base-Backbone interact. energy: -0.170 local terms energy: -115.224171 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -25.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -348.405924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.405924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.405924 (E_RNA) where: Base-Base interactions energy: -230.850 where: short stacking energy: -109.762 Base-Backbone interact. energy: -0.068 local terms energy: -117.488190 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -30.329 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: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -333.252481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.252481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.252481 (E_RNA) where: Base-Base interactions energy: -235.093 where: short stacking energy: -104.183 Base-Backbone interact. energy: -0.596 local terms energy: -97.563907 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -26.351 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: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -297.784131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.784131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.784131 (E_RNA) where: Base-Base interactions energy: -199.576 where: short stacking energy: -93.219 Base-Backbone interact. energy: -0.027 local terms energy: -98.180874 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -26.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -278.872715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.872715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.872715 (E_RNA) where: Base-Base interactions energy: -188.973 where: short stacking energy: -77.976 Base-Backbone interact. energy: -0.089 local terms energy: -89.810524 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -20.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -268.147498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.147498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.147498 (E_RNA) where: Base-Base interactions energy: -168.983 where: short stacking energy: -70.690 Base-Backbone interact. energy: -0.075 local terms energy: -99.089424 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -25.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -121.028786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.028786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.028786 (E_RNA) where: Base-Base interactions energy: -47.712 where: short stacking energy: -30.510 Base-Backbone interact. energy: 0.295 local terms energy: -73.611334 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -0.284 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: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -398.475426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.475426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.475426 (E_RNA) where: Base-Base interactions energy: -284.642 where: short stacking energy: -99.701 Base-Backbone interact. energy: -0.027 local terms energy: -113.806495 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -25.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -373.126903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.126903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.126903 (E_RNA) where: Base-Base interactions energy: -251.945 where: short stacking energy: -115.498 Base-Backbone interact. energy: -1.083 local terms energy: -120.098998 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -35.328 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: 366 Temperature: 1.000000 Total energy: -363.709005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.709005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.709005 (E_RNA) where: Base-Base interactions energy: -251.953 where: short stacking energy: -106.007 Base-Backbone interact. energy: -0.096 local terms energy: -111.659826 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -355.752794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.752794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.752794 (E_RNA) where: Base-Base interactions energy: -237.399 where: short stacking energy: -113.486 Base-Backbone interact. energy: -0.003 local terms energy: -118.350702 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -29.134 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: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -350.857755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.857755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.857755 (E_RNA) where: Base-Base interactions energy: -238.372 where: short stacking energy: -92.881 Base-Backbone interact. energy: -0.157 local terms energy: -112.328381 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -19.750 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: 366 Temperature: 1.150000 Total energy: -337.675670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.675670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.675670 (E_RNA) where: Base-Base interactions energy: -228.629 where: short stacking energy: -107.210 Base-Backbone interact. energy: -0.049 local terms energy: -108.998051 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -27.438 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: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -306.972626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.972626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.972626 (E_RNA) where: Base-Base interactions energy: -199.816 where: short stacking energy: -87.343 Base-Backbone interact. energy: -0.082 local terms energy: -107.075522 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -22.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -258.205764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.205764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.205764 (E_RNA) where: Base-Base interactions energy: -156.074 where: short stacking energy: -75.242 Base-Backbone interact. energy: -0.117 local terms energy: -102.014383 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -17.339 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: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -268.930447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.930447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.930447 (E_RNA) where: Base-Base interactions energy: -188.128 where: short stacking energy: -76.796 Base-Backbone interact. energy: -0.345 local terms energy: -80.457591 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -12.911 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: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -118.655266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.655266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.655266 (E_RNA) where: Base-Base interactions energy: -47.282 where: short stacking energy: -35.062 Base-Backbone interact. energy: -1.141 local terms energy: -70.232552 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -5.780 tors. eta vs tors. theta energy: -4.543 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: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -392.124428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.124428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.124428 (E_RNA) where: Base-Base interactions energy: -270.050 where: short stacking energy: -104.117 Base-Backbone interact. energy: -0.657 local terms energy: -121.417007 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -29.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -374.816059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.816059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.816059 (E_RNA) where: Base-Base interactions energy: -248.224 where: short stacking energy: -119.845 Base-Backbone interact. energy: -0.002 local terms energy: -126.590468 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -362.495970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.495970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.495970 (E_RNA) where: Base-Base interactions energy: -241.772 where: short stacking energy: -105.974 Base-Backbone interact. energy: -0.461 local terms energy: -120.262910 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -27.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -354.269632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.269632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.269632 (E_RNA) where: Base-Base interactions energy: -244.202 where: short stacking energy: -102.724 Base-Backbone interact. energy: 1.358 local terms energy: -111.425335 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -27.222 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: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -347.747081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.747081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.747081 (E_RNA) where: Base-Base interactions energy: -234.818 where: short stacking energy: -117.148 Base-Backbone interact. energy: -0.009 local terms energy: -112.919500 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -31.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -348.182504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.182504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.182504 (E_RNA) where: Base-Base interactions energy: -244.268 where: short stacking energy: -116.841 Base-Backbone interact. energy: -0.138 local terms energy: -103.776439 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -33.447 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: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -319.515954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.515954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.515954 (E_RNA) where: Base-Base interactions energy: -212.837 where: short stacking energy: -98.169 Base-Backbone interact. energy: -0.005 local terms energy: -106.673945 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -23.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -287.556094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.556094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.556094 (E_RNA) where: Base-Base interactions energy: -189.810 where: short stacking energy: -92.913 Base-Backbone interact. energy: 0.151 local terms energy: -97.897670 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -20.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -273.433997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.433997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.433997 (E_RNA) where: Base-Base interactions energy: -182.578 where: short stacking energy: -75.252 Base-Backbone interact. energy: -0.412 local terms energy: -90.444341 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -107.847736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.847736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.847736 (E_RNA) where: Base-Base interactions energy: -30.735 where: short stacking energy: -30.735 Base-Backbone interact. energy: 0.443 local terms energy: -77.556075 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -16.203 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: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -402.079646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.079646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.079646 (E_RNA) where: Base-Base interactions energy: -272.882 where: short stacking energy: -115.074 Base-Backbone interact. energy: -0.547 local terms energy: -128.651142 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -33.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -377.129707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.129707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.129707 (E_RNA) where: Base-Base interactions energy: -264.944 where: short stacking energy: -125.649 Base-Backbone interact. energy: 1.272 local terms energy: -113.457109 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -30.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -362.400631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.400631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.400631 (E_RNA) where: Base-Base interactions energy: -253.663 where: short stacking energy: -106.743 Base-Backbone interact. energy: -1.262 local terms energy: -107.474830 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -25.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -361.240891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.240891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.240891 (E_RNA) where: Base-Base interactions energy: -252.510 where: short stacking energy: -107.418 Base-Backbone interact. energy: -0.133 local terms energy: -108.597331 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -25.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -343.622553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.622553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.622553 (E_RNA) where: Base-Base interactions energy: -225.500 where: short stacking energy: -108.682 Base-Backbone interact. energy: -0.366 local terms energy: -117.756409 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -32.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -312.603596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.603596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.603596 (E_RNA) where: Base-Base interactions energy: -209.208 where: short stacking energy: -93.748 Base-Backbone interact. energy: 0.379 local terms energy: -103.774346 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -23.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -322.633824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.633824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.633824 (E_RNA) where: Base-Base interactions energy: -217.207 where: short stacking energy: -96.814 Base-Backbone interact. energy: -0.826 local terms energy: -104.600586 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -27.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -288.942819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.942819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.942819 (E_RNA) where: Base-Base interactions energy: -193.352 where: short stacking energy: -79.377 Base-Backbone interact. energy: -0.136 local terms energy: -95.455567 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -17.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -270.807319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.807319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.807319 (E_RNA) where: Base-Base interactions energy: -187.985 where: short stacking energy: -81.984 Base-Backbone interact. energy: -0.321 local terms energy: -82.501202 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -14.204 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: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -112.493866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.493866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.493866 (E_RNA) where: Base-Base interactions energy: -31.171 where: short stacking energy: -30.926 Base-Backbone interact. energy: -0.830 local terms energy: -80.493001 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -6.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -399.579064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.579064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.579064 (E_RNA) where: Base-Base interactions energy: -271.799 where: short stacking energy: -114.168 Base-Backbone interact. energy: -0.433 local terms energy: -127.347575 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -33.325 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: 369 Temperature: 0.950000 Total energy: -381.597814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.597814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.597814 (E_RNA) where: Base-Base interactions energy: -260.351 where: short stacking energy: -114.241 Base-Backbone interact. energy: -2.168 local terms energy: -119.078472 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -27.470 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: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -364.718733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.718733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.718733 (E_RNA) where: Base-Base interactions energy: -248.174 where: short stacking energy: -121.414 Base-Backbone interact. energy: -0.232 local terms energy: -116.312531 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -362.397134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.397134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.397134 (E_RNA) where: Base-Base interactions energy: -244.201 where: short stacking energy: -101.461 Base-Backbone interact. energy: -0.219 local terms energy: -117.977719 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -29.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -349.516566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.516566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.516566 (E_RNA) where: Base-Base interactions energy: -235.322 where: short stacking energy: -113.834 Base-Backbone interact. energy: -0.655 local terms energy: -113.540075 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -30.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -330.262403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.262403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.262403 (E_RNA) where: Base-Base interactions energy: -224.114 where: short stacking energy: -94.514 Base-Backbone interact. energy: -0.914 local terms energy: -105.234593 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -22.968 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: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -318.635986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.635986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.635986 (E_RNA) where: Base-Base interactions energy: -208.211 where: short stacking energy: -96.841 Base-Backbone interact. energy: -0.223 local terms energy: -110.202545 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -31.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -275.060612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.060612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.060612 (E_RNA) where: Base-Base interactions energy: -175.591 where: short stacking energy: -83.978 Base-Backbone interact. energy: -0.813 local terms energy: -98.657094 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -21.792 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: 369 Temperature: 1.300000 Total energy: -260.872663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.872663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.872663 (E_RNA) where: Base-Base interactions energy: -167.307 where: short stacking energy: -76.302 Base-Backbone interact. energy: -0.137 local terms energy: -93.428776 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -24.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -114.264484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.264484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.264484 (E_RNA) where: Base-Base interactions energy: -44.856 where: short stacking energy: -39.823 Base-Backbone interact. energy: -0.390 local terms energy: -69.018950 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -3.950 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: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -385.377359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.377359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.377359 (E_RNA) where: Base-Base interactions energy: -269.583 where: short stacking energy: -115.073 Base-Backbone interact. energy: -1.148 local terms energy: -114.646582 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -31.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -376.754204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.754204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.754204 (E_RNA) where: Base-Base interactions energy: -255.929 where: short stacking energy: -111.063 Base-Backbone interact. energy: -0.174 local terms energy: -120.651197 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -29.732 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: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -371.503209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.503209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.503209 (E_RNA) where: Base-Base interactions energy: -255.778 where: short stacking energy: -101.790 Base-Backbone interact. energy: -0.063 local terms energy: -115.662719 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -26.424 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: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -351.977385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.977385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.977385 (E_RNA) where: Base-Base interactions energy: -236.593 where: short stacking energy: -105.651 Base-Backbone interact. energy: -0.035 local terms energy: -115.349781 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -29.759 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: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -326.215160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.215160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.215160 (E_RNA) where: Base-Base interactions energy: -221.930 where: short stacking energy: -98.875 Base-Backbone interact. energy: -0.270 local terms energy: -104.014598 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -26.498 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: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -355.701847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.701847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.701847 (E_RNA) where: Base-Base interactions energy: -243.355 where: short stacking energy: -118.871 Base-Backbone interact. energy: -0.097 local terms energy: -112.250066 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -32.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -303.335936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.335936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.335936 (E_RNA) where: Base-Base interactions energy: -195.023 where: short stacking energy: -94.730 Base-Backbone interact. energy: -0.500 local terms energy: -107.813816 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -27.389 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: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -273.925525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.925525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.925525 (E_RNA) where: Base-Base interactions energy: -182.953 where: short stacking energy: -80.495 Base-Backbone interact. energy: -0.091 local terms energy: -90.881791 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -19.139 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: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -258.536831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.536831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.536831 (E_RNA) where: Base-Base interactions energy: -178.845 where: short stacking energy: -75.171 Base-Backbone interact. energy: -0.636 local terms energy: -79.056097 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -14.109 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -12.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -111.909266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.909266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.909266 (E_RNA) where: Base-Base interactions energy: -38.537 where: short stacking energy: -29.319 Base-Backbone interact. energy: -0.445 local terms energy: -72.926504 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -9.289 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: 371 Temperature: 0.900000 Total energy: -395.575724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.575724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.575724 (E_RNA) where: Base-Base interactions energy: -271.686 where: short stacking energy: -121.187 Base-Backbone interact. energy: -0.365 local terms energy: -123.524873 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -34.741 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: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -379.551636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.551636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.551636 (E_RNA) where: Base-Base interactions energy: -276.304 where: short stacking energy: -108.606 Base-Backbone interact. energy: -0.387 local terms energy: -102.861372 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -26.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -381.970248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.970248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.970248 (E_RNA) where: Base-Base interactions energy: -272.034 where: short stacking energy: -114.012 Base-Backbone interact. energy: -1.004 local terms energy: -108.932401 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -29.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -344.315673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.315673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.315673 (E_RNA) where: Base-Base interactions energy: -234.915 where: short stacking energy: -106.594 Base-Backbone interact. energy: -0.198 local terms energy: -109.202963 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -28.842 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: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -357.133965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.133965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.133965 (E_RNA) where: Base-Base interactions energy: -238.879 where: short stacking energy: -110.056 Base-Backbone interact. energy: -1.011 local terms energy: -117.243651 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -27.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -335.460528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.460528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.460528 (E_RNA) where: Base-Base interactions energy: -227.302 where: short stacking energy: -107.411 Base-Backbone interact. energy: -0.010 local terms energy: -108.149402 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -27.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -312.099015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.099015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.099015 (E_RNA) where: Base-Base interactions energy: -205.337 where: short stacking energy: -95.799 Base-Backbone interact. energy: -0.119 local terms energy: -106.642634 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -29.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -271.711521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.711521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.711521 (E_RNA) where: Base-Base interactions energy: -174.992 where: short stacking energy: -80.714 Base-Backbone interact. energy: 0.153 local terms energy: -96.872144 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -21.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -250.757001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.757001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.757001 (E_RNA) where: Base-Base interactions energy: -151.035 where: short stacking energy: -70.253 Base-Backbone interact. energy: -0.628 local terms energy: -99.093609 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -18.752 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: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -107.745618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.745618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.745618 (E_RNA) where: Base-Base interactions energy: -38.477 where: short stacking energy: -38.477 Base-Backbone interact. energy: -1.164 local terms energy: -68.104464 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -3.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -385.031807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.031807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.031807 (E_RNA) where: Base-Base interactions energy: -263.681 where: short stacking energy: -113.409 Base-Backbone interact. energy: -0.179 local terms energy: -121.171500 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -27.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -380.705132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.705132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.705132 (E_RNA) where: Base-Base interactions energy: -264.473 where: short stacking energy: -106.351 Base-Backbone interact. energy: -0.480 local terms energy: -115.752536 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -29.084 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: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -379.708491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.708491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.708491 (E_RNA) where: Base-Base interactions energy: -258.622 where: short stacking energy: -113.550 Base-Backbone interact. energy: -0.200 local terms energy: -120.885917 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -28.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -350.170352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.170352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.170352 (E_RNA) where: Base-Base interactions energy: -238.323 where: short stacking energy: -107.738 Base-Backbone interact. energy: -0.249 local terms energy: -111.599181 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -23.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -355.975538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.975538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.975538 (E_RNA) where: Base-Base interactions energy: -242.685 where: short stacking energy: -113.641 Base-Backbone interact. energy: -1.285 local terms energy: -112.005468 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -32.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -341.634772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.634772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.634772 (E_RNA) where: Base-Base interactions energy: -235.910 where: short stacking energy: -109.631 Base-Backbone interact. energy: 0.875 local terms energy: -106.600025 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -12.749 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -30.836 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: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -314.353896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.353896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.353896 (E_RNA) where: Base-Base interactions energy: -209.261 where: short stacking energy: -98.142 Base-Backbone interact. energy: -0.012 local terms energy: -105.081117 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -26.914 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: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -264.709270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.709270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.709270 (E_RNA) where: Base-Base interactions energy: -176.148 where: short stacking energy: -77.443 Base-Backbone interact. energy: 1.930 local terms energy: -90.491625 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -18.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -288.173449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.173449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.173449 (E_RNA) where: Base-Base interactions energy: -189.015 where: short stacking energy: -85.187 Base-Backbone interact. energy: -0.290 local terms energy: -98.869355 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -23.667 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: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -115.226623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.226623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.226623 (E_RNA) where: Base-Base interactions energy: -33.358 where: short stacking energy: -33.358 Base-Backbone interact. energy: -0.207 local terms energy: -81.661014 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -3.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -392.005270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.005270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.005270 (E_RNA) where: Base-Base interactions energy: -272.129 where: short stacking energy: -125.448 Base-Backbone interact. energy: -1.592 local terms energy: -118.284364 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -30.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -373.789875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.789875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.789875 (E_RNA) where: Base-Base interactions energy: -261.727 where: short stacking energy: -113.980 Base-Backbone interact. energy: -0.059 local terms energy: -112.003805 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -30.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -378.205044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.205044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.205044 (E_RNA) where: Base-Base interactions energy: -259.662 where: short stacking energy: -107.619 Base-Backbone interact. energy: -1.054 local terms energy: -117.489063 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -29.444 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: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -359.632171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.632171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.632171 (E_RNA) where: Base-Base interactions energy: -247.596 where: short stacking energy: -117.326 Base-Backbone interact. energy: -0.790 local terms energy: -111.246339 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -27.307 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: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -346.159917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.159917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.159917 (E_RNA) where: Base-Base interactions energy: -234.218 where: short stacking energy: -104.361 Base-Backbone interact. energy: -0.467 local terms energy: -111.474479 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -31.756 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: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -341.972993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.972993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.972993 (E_RNA) where: Base-Base interactions energy: -230.511 where: short stacking energy: -96.534 Base-Backbone interact. energy: 0.536 local terms energy: -111.998082 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -28.328 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: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -307.013417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.013417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.013417 (E_RNA) where: Base-Base interactions energy: -197.859 where: short stacking energy: -99.425 Base-Backbone interact. energy: -0.618 local terms energy: -108.536547 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -30.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -269.875336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.875336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.875336 (E_RNA) where: Base-Base interactions energy: -177.503 where: short stacking energy: -84.700 Base-Backbone interact. energy: -0.080 local terms energy: -92.291886 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -20.402 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: 373 Temperature: 1.300000 Total energy: -252.952266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.952266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.952266 (E_RNA) where: Base-Base interactions energy: -160.493 where: short stacking energy: -76.813 Base-Backbone interact. energy: -0.384 local terms energy: -92.075583 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -12.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -115.737286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.737286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.737286 (E_RNA) where: Base-Base interactions energy: -50.436 where: short stacking energy: -44.858 Base-Backbone interact. energy: 1.953 local terms energy: -67.254347 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -10.855 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -2.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -385.283318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.283318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.283318 (E_RNA) where: Base-Base interactions energy: -267.814 where: short stacking energy: -125.188 Base-Backbone interact. energy: -0.174 local terms energy: -117.295344 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -28.131 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: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -376.084435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.084435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.084435 (E_RNA) where: Base-Base interactions energy: -264.248 where: short stacking energy: -101.151 Base-Backbone interact. energy: -1.093 local terms energy: -110.743506 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -24.525 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: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -385.645227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.645227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.645227 (E_RNA) where: Base-Base interactions energy: -271.277 where: short stacking energy: -126.223 Base-Backbone interact. energy: 0.117 local terms energy: -114.484812 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -32.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -363.553750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.553750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.553750 (E_RNA) where: Base-Base interactions energy: -250.614 where: short stacking energy: -107.539 Base-Backbone interact. energy: -0.370 local terms energy: -112.569537 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -24.091 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: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -344.224093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.224093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.224093 (E_RNA) where: Base-Base interactions energy: -231.358 where: short stacking energy: -105.793 Base-Backbone interact. energy: -0.281 local terms energy: -112.585549 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -32.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -333.973609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.973609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.973609 (E_RNA) where: Base-Base interactions energy: -225.805 where: short stacking energy: -105.640 Base-Backbone interact. energy: -0.118 local terms energy: -108.051081 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -31.088 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: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -269.730949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.730949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.730949 (E_RNA) where: Base-Base interactions energy: -167.705 where: short stacking energy: -76.765 Base-Backbone interact. energy: -0.195 local terms energy: -101.831059 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -15.341 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: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -271.618631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.618631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.618631 (E_RNA) where: Base-Base interactions energy: -181.804 where: short stacking energy: -75.727 Base-Backbone interact. energy: -0.277 local terms energy: -89.537776 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -14.260 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: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -272.925403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.925403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.925403 (E_RNA) where: Base-Base interactions energy: -164.183 where: short stacking energy: -76.162 Base-Backbone interact. energy: -0.413 local terms energy: -108.329333 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -19.641 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: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -117.012309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.012309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.012309 (E_RNA) where: Base-Base interactions energy: -33.675 where: short stacking energy: -31.957 Base-Backbone interact. energy: 0.315 local terms energy: -83.651915 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -0.933 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: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -389.348413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.348413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.348413 (E_RNA) where: Base-Base interactions energy: -276.268 where: short stacking energy: -119.821 Base-Backbone interact. energy: -0.229 local terms energy: -112.851997 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -25.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -380.752957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.752957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.752957 (E_RNA) where: Base-Base interactions energy: -258.099 where: short stacking energy: -103.825 Base-Backbone interact. energy: -0.056 local terms energy: -122.598119 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -31.937 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: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -373.597697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.597697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.597697 (E_RNA) where: Base-Base interactions energy: -248.660 where: short stacking energy: -100.759 Base-Backbone interact. energy: 1.344 local terms energy: -126.281676 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -33.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -356.572331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.572331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.572331 (E_RNA) where: Base-Base interactions energy: -241.805 where: short stacking energy: -103.649 Base-Backbone interact. energy: -0.104 local terms energy: -114.663658 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -27.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -342.970056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.970056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.970056 (E_RNA) where: Base-Base interactions energy: -237.404 where: short stacking energy: -104.714 Base-Backbone interact. energy: -0.457 local terms energy: -105.109532 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -22.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -336.835877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.835877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.835877 (E_RNA) where: Base-Base interactions energy: -224.584 where: short stacking energy: -100.894 Base-Backbone interact. energy: -0.783 local terms energy: -111.468896 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -26.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -305.524367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.524367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.524367 (E_RNA) where: Base-Base interactions energy: -202.257 where: short stacking energy: -94.507 Base-Backbone interact. energy: -0.005 local terms energy: -103.261986 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -31.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -266.405609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.405609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.405609 (E_RNA) where: Base-Base interactions energy: -175.322 where: short stacking energy: -81.264 Base-Backbone interact. energy: -0.678 local terms energy: -90.405211 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -12.479 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: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -292.494692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.494692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.494692 (E_RNA) where: Base-Base interactions energy: -199.632 where: short stacking energy: -83.261 Base-Backbone interact. energy: 0.005 local terms energy: -92.867842 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -14.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -113.303751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.303751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.303751 (E_RNA) where: Base-Base interactions energy: -36.716 where: short stacking energy: -36.158 Base-Backbone interact. energy: 1.075 local terms energy: -77.663333 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -3.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -382.018999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.018999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.018999 (E_RNA) where: Base-Base interactions energy: -263.942 where: short stacking energy: -110.613 Base-Backbone interact. energy: -0.225 local terms energy: -117.852052 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -23.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -385.066147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.066147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.066147 (E_RNA) where: Base-Base interactions energy: -266.510 where: short stacking energy: -118.782 Base-Backbone interact. energy: -1.069 local terms energy: -117.487169 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -31.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -377.134747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.134747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.134747 (E_RNA) where: Base-Base interactions energy: -254.829 where: short stacking energy: -111.609 Base-Backbone interact. energy: -0.499 local terms energy: -121.806943 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -31.469 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: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -343.635396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.635396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.635396 (E_RNA) where: Base-Base interactions energy: -219.884 where: short stacking energy: -94.173 Base-Backbone interact. energy: 0.309 local terms energy: -124.061069 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -29.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -328.147840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.147840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.147840 (E_RNA) where: Base-Base interactions energy: -220.683 where: short stacking energy: -93.867 Base-Backbone interact. energy: -0.458 local terms energy: -107.007029 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -26.932 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: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -334.703509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.703509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.703509 (E_RNA) where: Base-Base interactions energy: -221.494 where: short stacking energy: -98.581 Base-Backbone interact. energy: -0.008 local terms energy: -113.201893 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -27.607 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: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -295.833196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.833196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.833196 (E_RNA) where: Base-Base interactions energy: -198.004 where: short stacking energy: -89.398 Base-Backbone interact. energy: -0.049 local terms energy: -97.780481 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -19.283 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: 376 Temperature: 1.250000 Total energy: -239.477680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.477680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.477680 (E_RNA) where: Base-Base interactions energy: -146.075 where: short stacking energy: -66.387 Base-Backbone interact. energy: -0.574 local terms energy: -92.828165 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -13.273 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: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -293.400496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.400496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.400496 (E_RNA) where: Base-Base interactions energy: -189.224 where: short stacking energy: -83.459 Base-Backbone interact. energy: -0.350 local terms energy: -103.826187 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -24.240 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: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -170.411646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.411646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.411646 (E_RNA) where: Base-Base interactions energy: -100.452 where: short stacking energy: -51.438 Base-Backbone interact. energy: 0.577 local terms energy: -70.537138 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -13.857 flat angles C4'-P-C4' energy: -13.518 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -6.780 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: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -382.371825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.371825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.371825 (E_RNA) where: Base-Base interactions energy: -262.941 where: short stacking energy: -117.353 Base-Backbone interact. energy: -1.139 local terms energy: -118.291617 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -27.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -387.499775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.499775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.499775 (E_RNA) where: Base-Base interactions energy: -273.069 where: short stacking energy: -121.898 Base-Backbone interact. energy: -0.129 local terms energy: -114.302113 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -26.920 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: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -372.002339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.002339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.002339 (E_RNA) where: Base-Base interactions energy: -257.502 where: short stacking energy: -103.056 Base-Backbone interact. energy: 1.090 local terms energy: -115.589740 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -27.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -351.202945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.202945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.202945 (E_RNA) where: Base-Base interactions energy: -240.558 where: short stacking energy: -105.207 Base-Backbone interact. energy: -0.041 local terms energy: -110.604035 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -31.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -346.515409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.515409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.515409 (E_RNA) where: Base-Base interactions energy: -230.832 where: short stacking energy: -104.646 Base-Backbone interact. energy: -0.029 local terms energy: -115.654548 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -26.912 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: 377 Temperature: 1.150000 Total energy: -334.323507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.323507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.323507 (E_RNA) where: Base-Base interactions energy: -225.093 where: short stacking energy: -102.703 Base-Backbone interact. energy: -0.408 local terms energy: -108.822021 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -29.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -298.395258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.395258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.395258 (E_RNA) where: Base-Base interactions energy: -193.228 where: short stacking energy: -92.204 Base-Backbone interact. energy: -0.334 local terms energy: -104.833110 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -29.669 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: 377 Temperature: 1.250000 Total energy: -263.913890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.913890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.913890 (E_RNA) where: Base-Base interactions energy: -178.063 where: short stacking energy: -80.522 Base-Backbone interact. energy: -0.880 local terms energy: -84.970880 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -14.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -234.844421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.844421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.844421 (E_RNA) where: Base-Base interactions energy: -148.360 where: short stacking energy: -68.782 Base-Backbone interact. energy: 0.377 local terms energy: -86.862255 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -13.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -132.766585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.766585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.766585 (E_RNA) where: Base-Base interactions energy: -56.603 where: short stacking energy: -56.603 Base-Backbone interact. energy: -0.241 local terms energy: -75.922698 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -10.447 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: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -389.400040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.400040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.400040 (E_RNA) where: Base-Base interactions energy: -266.779 where: short stacking energy: -112.439 Base-Backbone interact. energy: 0.943 local terms energy: -123.563814 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -27.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -378.866098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.866098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.866098 (E_RNA) where: Base-Base interactions energy: -274.881 where: short stacking energy: -111.987 Base-Backbone interact. energy: -0.456 local terms energy: -103.529519 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -23.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -365.043313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.043313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.043313 (E_RNA) where: Base-Base interactions energy: -249.819 where: short stacking energy: -101.209 Base-Backbone interact. energy: -0.423 local terms energy: -114.800817 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -32.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -356.014546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.014546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.014546 (E_RNA) where: Base-Base interactions energy: -238.284 where: short stacking energy: -111.546 Base-Backbone interact. energy: -0.734 local terms energy: -116.996701 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -33.545 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: 378 Temperature: 1.100000 Total energy: -333.837654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.837654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.837654 (E_RNA) where: Base-Base interactions energy: -224.156 where: short stacking energy: -101.944 Base-Backbone interact. energy: -0.321 local terms energy: -109.360803 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -29.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -334.218245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.218245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.218245 (E_RNA) where: Base-Base interactions energy: -230.693 where: short stacking energy: -104.354 Base-Backbone interact. energy: -0.063 local terms energy: -103.462232 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -27.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -302.512814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.512814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.512814 (E_RNA) where: Base-Base interactions energy: -203.307 where: short stacking energy: -83.018 Base-Backbone interact. energy: -0.121 local terms energy: -99.084792 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -16.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -288.045930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.045930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.045930 (E_RNA) where: Base-Base interactions energy: -189.157 where: short stacking energy: -86.886 Base-Backbone interact. energy: -0.443 local terms energy: -98.446609 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -18.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -241.491493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.491493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.491493 (E_RNA) where: Base-Base interactions energy: -153.749 where: short stacking energy: -77.530 Base-Backbone interact. energy: -0.557 local terms energy: -87.185339 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -17.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -126.821971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.821971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.821971 (E_RNA) where: Base-Base interactions energy: -51.557 where: short stacking energy: -43.737 Base-Backbone interact. energy: 0.369 local terms energy: -75.634280 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -5.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -386.776952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.776952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.776952 (E_RNA) where: Base-Base interactions energy: -266.286 where: short stacking energy: -116.937 Base-Backbone interact. energy: -0.515 local terms energy: -119.975945 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -27.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -390.362898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.362898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.362898 (E_RNA) where: Base-Base interactions energy: -267.163 where: short stacking energy: -111.673 Base-Backbone interact. energy: 0.379 local terms energy: -123.578754 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -31.101 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: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -370.594651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.594651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.594651 (E_RNA) where: Base-Base interactions energy: -264.080 where: short stacking energy: -104.236 Base-Backbone interact. energy: -0.074 local terms energy: -106.441110 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -21.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -368.290572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.290572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.290572 (E_RNA) where: Base-Base interactions energy: -249.047 where: short stacking energy: -121.497 Base-Backbone interact. energy: -1.025 local terms energy: -118.218882 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -36.589 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: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -345.000076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.000076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.000076 (E_RNA) where: Base-Base interactions energy: -234.516 where: short stacking energy: -112.134 Base-Backbone interact. energy: -0.240 local terms energy: -110.244199 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -26.478 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: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -329.093969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.093969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.093969 (E_RNA) where: Base-Base interactions energy: -219.688 where: short stacking energy: -94.835 Base-Backbone interact. energy: -0.112 local terms energy: -109.293660 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -25.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -290.851162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.851162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.851162 (E_RNA) where: Base-Base interactions energy: -188.458 where: short stacking energy: -81.076 Base-Backbone interact. energy: 0.706 local terms energy: -103.098827 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -19.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -298.246478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.246478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.246478 (E_RNA) where: Base-Base interactions energy: -199.281 where: short stacking energy: -91.274 Base-Backbone interact. energy: -0.313 local terms energy: -98.652187 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -18.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -256.072570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.072570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.072570 (E_RNA) where: Base-Base interactions energy: -169.718 where: short stacking energy: -69.242 Base-Backbone interact. energy: -1.491 local terms energy: -84.864041 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -13.397 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: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -131.070059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.070059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.070059 (E_RNA) where: Base-Base interactions energy: -53.929 where: short stacking energy: -43.177 Base-Backbone interact. energy: -0.086 local terms energy: -77.055496 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -5.710 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: 380 Temperature: 0.900000 Total energy: -388.925589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.925589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.925589 (E_RNA) where: Base-Base interactions energy: -269.674 where: short stacking energy: -123.024 Base-Backbone interact. energy: -0.426 local terms energy: -118.826189 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -393.974120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.974120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.974120 (E_RNA) where: Base-Base interactions energy: -273.675 where: short stacking energy: -114.994 Base-Backbone interact. energy: -0.864 local terms energy: -119.434867 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -36.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -378.527789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.527789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.527789 (E_RNA) where: Base-Base interactions energy: -255.460 where: short stacking energy: -114.901 Base-Backbone interact. energy: -0.321 local terms energy: -122.746361 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -33.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -356.534171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.534171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.534171 (E_RNA) where: Base-Base interactions energy: -242.556 where: short stacking energy: -104.891 Base-Backbone interact. energy: -0.037 local terms energy: -113.941366 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -25.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -342.191333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.191333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.191333 (E_RNA) where: Base-Base interactions energy: -225.566 where: short stacking energy: -111.145 Base-Backbone interact. energy: -0.025 local terms energy: -116.600132 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -30.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -343.198844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.198844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.198844 (E_RNA) where: Base-Base interactions energy: -231.422 where: short stacking energy: -101.206 Base-Backbone interact. energy: 1.461 local terms energy: -113.238071 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -27.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -287.288171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.288171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.288171 (E_RNA) where: Base-Base interactions energy: -190.456 where: short stacking energy: -90.552 Base-Backbone interact. energy: -0.348 local terms energy: -96.484031 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -16.417 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: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -286.807946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.807946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.807946 (E_RNA) where: Base-Base interactions energy: -187.395 where: short stacking energy: -82.993 Base-Backbone interact. energy: -0.435 local terms energy: -98.978116 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -19.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -263.520568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.520568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.520568 (E_RNA) where: Base-Base interactions energy: -168.067 where: short stacking energy: -82.492 Base-Backbone interact. energy: -0.139 local terms energy: -95.314664 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -17.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -129.188532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.188532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.188532 (E_RNA) where: Base-Base interactions energy: -52.285 where: short stacking energy: -44.553 Base-Backbone interact. energy: 0.814 local terms energy: -77.717366 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -5.637 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: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -387.743008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.743008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.743008 (E_RNA) where: Base-Base interactions energy: -270.743 where: short stacking energy: -117.721 Base-Backbone interact. energy: 0.371 local terms energy: -117.371517 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -28.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -380.734584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.734584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.734584 (E_RNA) where: Base-Base interactions energy: -265.088 where: short stacking energy: -102.333 Base-Backbone interact. energy: -0.263 local terms energy: -115.383133 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -29.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -375.379985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.379985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.379985 (E_RNA) where: Base-Base interactions energy: -263.429 where: short stacking energy: -119.616 Base-Backbone interact. energy: -0.073 local terms energy: -111.877511 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -33.626 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: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -350.199749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.199749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.199749 (E_RNA) where: Base-Base interactions energy: -242.011 where: short stacking energy: -106.833 Base-Backbone interact. energy: -0.009 local terms energy: -108.179733 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -31.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -332.288451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.288451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.288451 (E_RNA) where: Base-Base interactions energy: -234.432 where: short stacking energy: -97.578 Base-Backbone interact. energy: -0.010 local terms energy: -97.846148 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -12.826 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -22.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -337.550990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.550990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.550990 (E_RNA) where: Base-Base interactions energy: -230.419 where: short stacking energy: -104.646 Base-Backbone interact. energy: -1.125 local terms energy: -106.007375 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -30.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -284.178657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.178657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.178657 (E_RNA) where: Base-Base interactions energy: -183.385 where: short stacking energy: -96.765 Base-Backbone interact. energy: -1.303 local terms energy: -99.490778 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -17.359 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: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -269.001017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.001017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.001017 (E_RNA) where: Base-Base interactions energy: -161.015 where: short stacking energy: -63.600 Base-Backbone interact. energy: -0.427 local terms energy: -107.558621 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -22.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -267.918038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.918038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.918038 (E_RNA) where: Base-Base interactions energy: -179.550 where: short stacking energy: -71.683 Base-Backbone interact. energy: 1.946 local terms energy: -90.314305 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -16.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -104.375681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.375681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.375681 (E_RNA) where: Base-Base interactions energy: -36.022 where: short stacking energy: -33.747 Base-Backbone interact. energy: 2.786 local terms energy: -71.139638 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: 0.394 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: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -389.075396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.075396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.075396 (E_RNA) where: Base-Base interactions energy: -269.405 where: short stacking energy: -117.169 Base-Backbone interact. energy: -0.222 local terms energy: -119.448865 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -26.741 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: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -373.431955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.431955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.431955 (E_RNA) where: Base-Base interactions energy: -249.772 where: short stacking energy: -92.639 Base-Backbone interact. energy: 0.218 local terms energy: -123.878524 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -31.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -367.396186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.396186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.396186 (E_RNA) where: Base-Base interactions energy: -239.592 where: short stacking energy: -113.807 Base-Backbone interact. energy: -0.005 local terms energy: -127.799397 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -30.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -353.605638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.605638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.605638 (E_RNA) where: Base-Base interactions energy: -233.279 where: short stacking energy: -103.981 Base-Backbone interact. energy: -0.048 local terms energy: -120.278943 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -32.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -346.340572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.340572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.340572 (E_RNA) where: Base-Base interactions energy: -242.871 where: short stacking energy: -111.068 Base-Backbone interact. energy: -0.264 local terms energy: -103.206032 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -28.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -323.968316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.968316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.968316 (E_RNA) where: Base-Base interactions energy: -216.442 where: short stacking energy: -97.357 Base-Backbone interact. energy: -0.142 local terms energy: -107.384018 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -23.495 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: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -299.987541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.987541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.987541 (E_RNA) where: Base-Base interactions energy: -199.393 where: short stacking energy: -98.137 Base-Backbone interact. energy: -0.243 local terms energy: -100.351727 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -26.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -232.592305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.592305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.592305 (E_RNA) where: Base-Base interactions energy: -144.025 where: short stacking energy: -67.833 Base-Backbone interact. energy: -0.587 local terms energy: -87.980672 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -12.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -258.258613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.258613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.258613 (E_RNA) where: Base-Base interactions energy: -165.089 where: short stacking energy: -69.729 Base-Backbone interact. energy: -0.670 local terms energy: -92.499941 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -17.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -107.788798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.788798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.788798 (E_RNA) where: Base-Base interactions energy: -38.588 where: short stacking energy: -27.978 Base-Backbone interact. energy: 2.148 local terms energy: -71.349196 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -10.973 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: 1.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -384.790550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.790550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.790550 (E_RNA) where: Base-Base interactions energy: -273.838 where: short stacking energy: -118.888 Base-Backbone interact. energy: -0.511 local terms energy: -110.441677 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -29.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -376.542148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.542148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.542148 (E_RNA) where: Base-Base interactions energy: -255.134 where: short stacking energy: -123.497 Base-Backbone interact. energy: 0.055 local terms energy: -121.463222 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -379.495515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.495515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.495515 (E_RNA) where: Base-Base interactions energy: -268.672 where: short stacking energy: -119.832 Base-Backbone interact. energy: -0.823 local terms energy: -110.000592 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -30.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -355.715006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.715006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.715006 (E_RNA) where: Base-Base interactions energy: -234.758 where: short stacking energy: -110.091 Base-Backbone interact. energy: -0.360 local terms energy: -120.597423 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -33.537 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: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -355.938473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.938473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.938473 (E_RNA) where: Base-Base interactions energy: -238.050 where: short stacking energy: -113.813 Base-Backbone interact. energy: -0.207 local terms energy: -117.681115 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -31.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -340.559768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.559768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.559768 (E_RNA) where: Base-Base interactions energy: -244.845 where: short stacking energy: -102.097 Base-Backbone interact. energy: -0.293 local terms energy: -95.421764 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -21.174 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: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -303.579727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.579727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.579727 (E_RNA) where: Base-Base interactions energy: -203.046 where: short stacking energy: -86.337 Base-Backbone interact. energy: -0.137 local terms energy: -100.396900 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -20.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -268.183398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.183398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.183398 (E_RNA) where: Base-Base interactions energy: -185.372 where: short stacking energy: -87.743 Base-Backbone interact. energy: -0.218 local terms energy: -82.593502 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -13.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -282.870651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.870651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.870651 (E_RNA) where: Base-Base interactions energy: -198.299 where: short stacking energy: -92.337 Base-Backbone interact. energy: -0.498 local terms energy: -84.073859 where: bonds (distance) C4'-P energy: -11.298 bonds (distance) P-C4' energy: -11.646 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -24.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -112.994934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.994934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.994934 (E_RNA) where: Base-Base interactions energy: -41.870 where: short stacking energy: -39.805 Base-Backbone interact. energy: -1.064 local terms energy: -70.060949 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: 0.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -388.457377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.457377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.457377 (E_RNA) where: Base-Base interactions energy: -259.836 where: short stacking energy: -135.434 Base-Backbone interact. energy: -0.005 local terms energy: -128.616874 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -37.240 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: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -378.662446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.662446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.662446 (E_RNA) where: Base-Base interactions energy: -260.408 where: short stacking energy: -109.572 Base-Backbone interact. energy: -0.372 local terms energy: -117.882117 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -28.415 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: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -376.678763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.678763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.678763 (E_RNA) where: Base-Base interactions energy: -264.735 where: short stacking energy: -102.225 Base-Backbone interact. energy: -0.375 local terms energy: -111.569337 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -28.956 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: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -339.970642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.970642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.970642 (E_RNA) where: Base-Base interactions energy: -232.720 where: short stacking energy: -99.709 Base-Backbone interact. energy: -0.171 local terms energy: -107.079513 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -23.727 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: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -336.643048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.643048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.643048 (E_RNA) where: Base-Base interactions energy: -233.658 where: short stacking energy: -104.828 Base-Backbone interact. energy: 0.185 local terms energy: -103.169965 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -29.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -330.903904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.903904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.903904 (E_RNA) where: Base-Base interactions energy: -224.770 where: short stacking energy: -96.756 Base-Backbone interact. energy: -0.321 local terms energy: -105.812816 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -21.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -303.963948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.963948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.963948 (E_RNA) where: Base-Base interactions energy: -196.267 where: short stacking energy: -93.818 Base-Backbone interact. energy: -0.203 local terms energy: -107.494157 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -25.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -260.118285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.118285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.118285 (E_RNA) where: Base-Base interactions energy: -177.514 where: short stacking energy: -66.716 Base-Backbone interact. energy: -0.875 local terms energy: -81.728827 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -6.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -269.729418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.729418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.729418 (E_RNA) where: Base-Base interactions energy: -187.002 where: short stacking energy: -81.377 Base-Backbone interact. energy: -0.145 local terms energy: -82.581956 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -12.561 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: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -112.254956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.254956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.254956 (E_RNA) where: Base-Base interactions energy: -40.819 where: short stacking energy: -39.720 Base-Backbone interact. energy: 0.217 local terms energy: -71.653105 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -11.061 flat angles P-C4'-P energy: -13.215 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: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -378.516472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.516472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.516472 (E_RNA) where: Base-Base interactions energy: -262.496 where: short stacking energy: -121.498 Base-Backbone interact. energy: -0.286 local terms energy: -115.734038 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -384.090475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.090475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.090475 (E_RNA) where: Base-Base interactions energy: -268.124 where: short stacking energy: -108.106 Base-Backbone interact. energy: -0.678 local terms energy: -115.288607 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -33.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -372.532571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.532571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.532571 (E_RNA) where: Base-Base interactions energy: -248.092 where: short stacking energy: -110.721 Base-Backbone interact. energy: -1.450 local terms energy: -122.990748 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -29.199 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: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -342.253684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.253684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.253684 (E_RNA) where: Base-Base interactions energy: -235.135 where: short stacking energy: -104.242 Base-Backbone interact. energy: -0.024 local terms energy: -107.094828 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -29.640 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: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -340.936932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.936932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.936932 (E_RNA) where: Base-Base interactions energy: -234.270 where: short stacking energy: -99.418 Base-Backbone interact. energy: -0.214 local terms energy: -106.452538 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -26.338 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: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -344.849806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.849806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.849806 (E_RNA) where: Base-Base interactions energy: -234.899 where: short stacking energy: -97.191 Base-Backbone interact. energy: -0.018 local terms energy: -109.933221 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -25.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -299.977603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.977603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.977603 (E_RNA) where: Base-Base interactions energy: -189.479 where: short stacking energy: -87.527 Base-Backbone interact. energy: -0.071 local terms energy: -110.427448 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -28.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -286.235821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.235821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.235821 (E_RNA) where: Base-Base interactions energy: -188.801 where: short stacking energy: -74.739 Base-Backbone interact. energy: 0.046 local terms energy: -97.480582 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -19.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -262.054312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.054312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.054312 (E_RNA) where: Base-Base interactions energy: -173.005 where: short stacking energy: -67.385 Base-Backbone interact. energy: -0.416 local terms energy: -88.633427 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -16.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -120.923155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.923155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.923155 (E_RNA) where: Base-Base interactions energy: -55.075 where: short stacking energy: -39.347 Base-Backbone interact. energy: 0.080 local terms energy: -65.927954 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -12.091 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -1.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -372.413212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.413212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.413212 (E_RNA) where: Base-Base interactions energy: -253.767 where: short stacking energy: -91.025 Base-Backbone interact. energy: -0.719 local terms energy: -117.927731 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -27.269 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: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -369.682870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.682870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.682870 (E_RNA) where: Base-Base interactions energy: -246.620 where: short stacking energy: -110.995 Base-Backbone interact. energy: -0.646 local terms energy: -122.416199 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -29.529 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: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -362.977754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.977754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.977754 (E_RNA) where: Base-Base interactions energy: -241.424 where: short stacking energy: -113.252 Base-Backbone interact. energy: -0.642 local terms energy: -120.911540 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -32.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -359.026696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.026696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.026696 (E_RNA) where: Base-Base interactions energy: -244.218 where: short stacking energy: -95.659 Base-Backbone interact. energy: -1.893 local terms energy: -112.916318 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -26.336 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: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -346.493484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.493484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.493484 (E_RNA) where: Base-Base interactions energy: -236.716 where: short stacking energy: -100.317 Base-Backbone interact. energy: -0.794 local terms energy: -108.982609 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -25.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -346.505448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.505448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.505448 (E_RNA) where: Base-Base interactions energy: -231.704 where: short stacking energy: -107.147 Base-Backbone interact. energy: -0.069 local terms energy: -114.731737 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -291.570924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.570924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.570924 (E_RNA) where: Base-Base interactions energy: -189.865 where: short stacking energy: -95.579 Base-Backbone interact. energy: -0.092 local terms energy: -101.614072 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -23.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -280.029986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.029986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.029986 (E_RNA) where: Base-Base interactions energy: -177.656 where: short stacking energy: -78.777 Base-Backbone interact. energy: -0.078 local terms energy: -102.295954 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -24.637 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: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -265.603557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.603557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.603557 (E_RNA) where: Base-Base interactions energy: -163.315 where: short stacking energy: -74.340 Base-Backbone interact. energy: -2.093 local terms energy: -100.195021 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -19.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -103.292631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.292631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.292631 (E_RNA) where: Base-Base interactions energy: -47.194 where: short stacking energy: -46.907 Base-Backbone interact. energy: -0.297 local terms energy: -55.801540 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -2.236 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -2.700 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: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -383.501395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.501395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.501395 (E_RNA) where: Base-Base interactions energy: -266.120 where: short stacking energy: -115.390 Base-Backbone interact. energy: 0.650 local terms energy: -118.031496 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -31.158 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: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -368.444627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.444627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.444627 (E_RNA) where: Base-Base interactions energy: -246.167 where: short stacking energy: -111.424 Base-Backbone interact. energy: -0.049 local terms energy: -122.228369 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -31.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -373.920119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.920119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.920119 (E_RNA) where: Base-Base interactions energy: -254.250 where: short stacking energy: -124.331 Base-Backbone interact. energy: -0.001 local terms energy: -119.669120 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -367.832944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.832944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.832944 (E_RNA) where: Base-Base interactions energy: -255.121 where: short stacking energy: -105.051 Base-Backbone interact. energy: -0.615 local terms energy: -112.097292 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -26.478 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: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -339.690812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.690812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.690812 (E_RNA) where: Base-Base interactions energy: -231.192 where: short stacking energy: -102.894 Base-Backbone interact. energy: -0.486 local terms energy: -108.012326 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -25.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -295.927912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.927912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.927912 (E_RNA) where: Base-Base interactions energy: -190.938 where: short stacking energy: -84.178 Base-Backbone interact. energy: 0.050 local terms energy: -105.040171 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -23.585 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: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -331.023138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.023138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.023138 (E_RNA) where: Base-Base interactions energy: -223.954 where: short stacking energy: -108.441 Base-Backbone interact. energy: -0.130 local terms energy: -106.938996 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -30.411 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: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -285.663081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.663081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.663081 (E_RNA) where: Base-Base interactions energy: -187.096 where: short stacking energy: -78.534 Base-Backbone interact. energy: -0.391 local terms energy: -98.177014 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -19.640 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: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -260.153163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.153163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.153163 (E_RNA) where: Base-Base interactions energy: -169.193 where: short stacking energy: -74.990 Base-Backbone interact. energy: -0.268 local terms energy: -90.691824 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -19.640 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: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -115.579417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.579417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.579417 (E_RNA) where: Base-Base interactions energy: -51.139 where: short stacking energy: -25.586 Base-Backbone interact. energy: -0.282 local terms energy: -64.158600 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -8.403 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: 1.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -382.750414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.750414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.750414 (E_RNA) where: Base-Base interactions energy: -264.724 where: short stacking energy: -95.557 Base-Backbone interact. energy: 0.186 local terms energy: -118.212677 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -25.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -369.384187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.384187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.384187 (E_RNA) where: Base-Base interactions energy: -248.169 where: short stacking energy: -115.053 Base-Backbone interact. energy: -0.563 local terms energy: -120.652202 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -34.538 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: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -367.198407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.198407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.198407 (E_RNA) where: Base-Base interactions energy: -250.533 where: short stacking energy: -116.066 Base-Backbone interact. energy: -0.758 local terms energy: -115.907382 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -33.657 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: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -358.995332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.995332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.995332 (E_RNA) where: Base-Base interactions energy: -251.624 where: short stacking energy: -105.392 Base-Backbone interact. energy: -0.117 local terms energy: -107.254810 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -27.564 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: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -319.846793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.846793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.846793 (E_RNA) where: Base-Base interactions energy: -211.461 where: short stacking energy: -95.366 Base-Backbone interact. energy: -0.058 local terms energy: -108.327774 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -28.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -327.043353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.043353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.043353 (E_RNA) where: Base-Base interactions energy: -221.301 where: short stacking energy: -94.268 Base-Backbone interact. energy: -0.601 local terms energy: -105.140957 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -23.354 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: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -324.993224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.993224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.993224 (E_RNA) where: Base-Base interactions energy: -220.800 where: short stacking energy: -93.914 Base-Backbone interact. energy: -0.093 local terms energy: -104.099480 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -25.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -303.483587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.483587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.483587 (E_RNA) where: Base-Base interactions energy: -202.256 where: short stacking energy: -87.266 Base-Backbone interact. energy: -0.920 local terms energy: -100.306752 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -22.820 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: 388 Temperature: 1.300000 Total energy: -267.738931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.738931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.738931 (E_RNA) where: Base-Base interactions energy: -170.132 where: short stacking energy: -76.815 Base-Backbone interact. energy: -0.656 local terms energy: -96.951444 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -17.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -113.561837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.561837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.561837 (E_RNA) where: Base-Base interactions energy: -43.620 where: short stacking energy: -38.742 Base-Backbone interact. energy: -0.345 local terms energy: -69.596859 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -7.034 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: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -385.037126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.037126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.037126 (E_RNA) where: Base-Base interactions energy: -256.023 where: short stacking energy: -105.182 Base-Backbone interact. energy: -0.543 local terms energy: -128.471049 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -29.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -384.731073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.731073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.731073 (E_RNA) where: Base-Base interactions energy: -270.280 where: short stacking energy: -119.283 Base-Backbone interact. energy: -0.864 local terms energy: -113.586335 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -36.684 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: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -363.457113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.457113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.457113 (E_RNA) where: Base-Base interactions energy: -240.644 where: short stacking energy: -108.499 Base-Backbone interact. energy: -0.704 local terms energy: -122.108361 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -32.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -318.586646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.586646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.586646 (E_RNA) where: Base-Base interactions energy: -206.471 where: short stacking energy: -97.038 Base-Backbone interact. energy: 0.068 local terms energy: -112.183660 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -27.546 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: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -363.736189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.736189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.736189 (E_RNA) where: Base-Base interactions energy: -249.221 where: short stacking energy: -102.773 Base-Backbone interact. energy: -1.382 local terms energy: -113.133280 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -32.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -349.326168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.326168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.326168 (E_RNA) where: Base-Base interactions energy: -242.888 where: short stacking energy: -98.084 Base-Backbone interact. energy: -0.203 local terms energy: -106.235295 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -26.452 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: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -313.163677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.163677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.163677 (E_RNA) where: Base-Base interactions energy: -214.127 where: short stacking energy: -84.476 Base-Backbone interact. energy: -0.069 local terms energy: -98.966902 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -19.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -266.872689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.872689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.872689 (E_RNA) where: Base-Base interactions energy: -171.212 where: short stacking energy: -74.448 Base-Backbone interact. energy: -0.398 local terms energy: -95.263295 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -20.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -254.600249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.600249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.600249 (E_RNA) where: Base-Base interactions energy: -172.326 where: short stacking energy: -75.872 Base-Backbone interact. energy: -0.275 local terms energy: -81.998661 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -18.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -118.388988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.388988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.388988 (E_RNA) where: Base-Base interactions energy: -43.902 where: short stacking energy: -37.796 Base-Backbone interact. energy: -0.270 local terms energy: -74.217285 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -3.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -384.227805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.227805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.227805 (E_RNA) where: Base-Base interactions energy: -268.142 where: short stacking energy: -103.720 Base-Backbone interact. energy: -0.627 local terms energy: -115.458751 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -28.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -363.842451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.842451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.842451 (E_RNA) where: Base-Base interactions energy: -242.056 where: short stacking energy: -117.028 Base-Backbone interact. energy: -0.177 local terms energy: -121.609808 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -33.879 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: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -370.058593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.058593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.058593 (E_RNA) where: Base-Base interactions energy: -249.878 where: short stacking energy: -111.197 Base-Backbone interact. energy: -0.035 local terms energy: -120.145715 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -30.502 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: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -325.238750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.238750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.238750 (E_RNA) where: Base-Base interactions energy: -212.026 where: short stacking energy: -92.403 Base-Backbone interact. energy: -0.185 local terms energy: -113.027430 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -21.718 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: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -339.646061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.646061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.646061 (E_RNA) where: Base-Base interactions energy: -232.140 where: short stacking energy: -95.594 Base-Backbone interact. energy: -0.409 local terms energy: -107.097391 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -22.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -346.292670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.292670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.292670 (E_RNA) where: Base-Base interactions energy: -244.375 where: short stacking energy: -109.909 Base-Backbone interact. energy: -0.327 local terms energy: -101.590884 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -23.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -338.243018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.243018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.243018 (E_RNA) where: Base-Base interactions energy: -234.491 where: short stacking energy: -107.388 Base-Backbone interact. energy: -0.056 local terms energy: -103.696050 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -7.203 tors. eta vs tors. theta energy: -32.532 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: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -286.646728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.646728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.646728 (E_RNA) where: Base-Base interactions energy: -195.429 where: short stacking energy: -84.394 Base-Backbone interact. energy: -0.174 local terms energy: -91.043745 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -22.195 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: 390 Temperature: 1.300000 Total energy: -270.128321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.128321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.128321 (E_RNA) where: Base-Base interactions energy: -182.582 where: short stacking energy: -72.745 Base-Backbone interact. energy: -0.509 local terms energy: -87.036658 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -13.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -112.071581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.071581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.071581 (E_RNA) where: Base-Base interactions energy: -40.939 where: short stacking energy: -35.622 Base-Backbone interact. energy: -0.384 local terms energy: -70.748310 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -10.309 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: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -390.656982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.656982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.656982 (E_RNA) where: Base-Base interactions energy: -279.309 where: short stacking energy: -109.904 Base-Backbone interact. energy: -0.425 local terms energy: -110.923379 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -31.155 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: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -371.583995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.583995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.583995 (E_RNA) where: Base-Base interactions energy: -249.193 where: short stacking energy: -115.182 Base-Backbone interact. energy: 0.433 local terms energy: -122.824394 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -35.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -373.003166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.003166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.003166 (E_RNA) where: Base-Base interactions energy: -258.952 where: short stacking energy: -122.265 Base-Backbone interact. energy: -0.023 local terms energy: -114.028658 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -33.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -338.227352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.227352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.227352 (E_RNA) where: Base-Base interactions energy: -238.615 where: short stacking energy: -99.979 Base-Backbone interact. energy: -0.002 local terms energy: -99.610476 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -19.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -313.918594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.918594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.918594 (E_RNA) where: Base-Base interactions energy: -208.307 where: short stacking energy: -102.983 Base-Backbone interact. energy: -0.028 local terms energy: -105.582844 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -27.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -342.412413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.412413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.412413 (E_RNA) where: Base-Base interactions energy: -238.941 where: short stacking energy: -102.582 Base-Backbone interact. energy: 0.020 local terms energy: -103.491668 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -25.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -327.635620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.635620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.635620 (E_RNA) where: Base-Base interactions energy: -225.016 where: short stacking energy: -106.252 Base-Backbone interact. energy: -0.125 local terms energy: -102.494636 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -30.717 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: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -298.260411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.260411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.260411 (E_RNA) where: Base-Base interactions energy: -189.885 where: short stacking energy: -87.464 Base-Backbone interact. energy: -1.110 local terms energy: -107.265917 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -24.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -276.273642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.273642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.273642 (E_RNA) where: Base-Base interactions energy: -194.121 where: short stacking energy: -79.346 Base-Backbone interact. energy: -0.515 local terms energy: -81.638062 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -14.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -110.955822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.955822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.955822 (E_RNA) where: Base-Base interactions energy: -37.566 where: short stacking energy: -37.509 Base-Backbone interact. energy: -0.077 local terms energy: -73.313267 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -1.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -384.451068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.451068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.451068 (E_RNA) where: Base-Base interactions energy: -255.942 where: short stacking energy: -125.298 Base-Backbone interact. energy: -0.526 local terms energy: -127.982770 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -34.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -389.341424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.341424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.341424 (E_RNA) where: Base-Base interactions energy: -273.543 where: short stacking energy: -110.187 Base-Backbone interact. energy: -0.139 local terms energy: -115.659777 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -33.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -373.907856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.907856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.907856 (E_RNA) where: Base-Base interactions energy: -248.440 where: short stacking energy: -119.366 Base-Backbone interact. energy: -0.102 local terms energy: -125.365863 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -339.383801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.383801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.383801 (E_RNA) where: Base-Base interactions energy: -232.868 where: short stacking energy: -94.534 Base-Backbone interact. energy: -0.949 local terms energy: -105.567634 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -24.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -353.100140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.100140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.100140 (E_RNA) where: Base-Base interactions energy: -257.716 where: short stacking energy: -106.934 Base-Backbone interact. energy: -0.100 local terms energy: -95.284466 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -25.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -316.828912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.828912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.828912 (E_RNA) where: Base-Base interactions energy: -214.675 where: short stacking energy: -97.302 Base-Backbone interact. energy: -0.169 local terms energy: -101.984196 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -16.919 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: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -296.460836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.460836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.460836 (E_RNA) where: Base-Base interactions energy: -199.807 where: short stacking energy: -91.755 Base-Backbone interact. energy: -1.460 local terms energy: -95.194507 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -20.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -279.774252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.774252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.774252 (E_RNA) where: Base-Base interactions energy: -189.993 where: short stacking energy: -81.907 Base-Backbone interact. energy: -0.158 local terms energy: -89.623570 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -19.702 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: 392 Temperature: 1.300000 Total energy: -264.202379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.202379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.202379 (E_RNA) where: Base-Base interactions energy: -183.920 where: short stacking energy: -75.933 Base-Backbone interact. energy: -0.364 local terms energy: -79.918586 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -12.662 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: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -105.502848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.502848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.502848 (E_RNA) where: Base-Base interactions energy: -41.405 where: short stacking energy: -34.720 Base-Backbone interact. energy: 5.096 local terms energy: -69.193779 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -7.612 tors. eta vs tors. theta energy: -1.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -379.666153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.666153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.666153 (E_RNA) where: Base-Base interactions energy: -251.966 where: short stacking energy: -120.884 Base-Backbone interact. energy: -0.369 local terms energy: -127.330971 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -35.598 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: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -377.550953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.550953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.550953 (E_RNA) where: Base-Base interactions energy: -252.155 where: short stacking energy: -109.938 Base-Backbone interact. energy: -0.011 local terms energy: -125.384704 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -33.874 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: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -385.339995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.339995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.339995 (E_RNA) where: Base-Base interactions energy: -262.179 where: short stacking energy: -107.214 Base-Backbone interact. energy: -0.453 local terms energy: -122.707554 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -34.682 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: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -363.545857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.545857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.545857 (E_RNA) where: Base-Base interactions energy: -254.248 where: short stacking energy: -108.982 Base-Backbone interact. energy: 0.608 local terms energy: -109.906158 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -25.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -344.952838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.952838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.952838 (E_RNA) where: Base-Base interactions energy: -235.098 where: short stacking energy: -92.461 Base-Backbone interact. energy: -0.885 local terms energy: -108.969842 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -22.857 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: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -309.309479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.309479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.309479 (E_RNA) where: Base-Base interactions energy: -203.393 where: short stacking energy: -94.430 Base-Backbone interact. energy: -0.127 local terms energy: -105.789453 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -25.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -286.643291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.643291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.643291 (E_RNA) where: Base-Base interactions energy: -182.455 where: short stacking energy: -84.460 Base-Backbone interact. energy: 1.573 local terms energy: -105.760655 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -24.151 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: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -267.455311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.455311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.455311 (E_RNA) where: Base-Base interactions energy: -166.755 where: short stacking energy: -65.570 Base-Backbone interact. energy: -1.045 local terms energy: -99.654660 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -19.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -263.943554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.943554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.943554 (E_RNA) where: Base-Base interactions energy: -165.486 where: short stacking energy: -74.103 Base-Backbone interact. energy: -0.118 local terms energy: -98.339351 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -15.761 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: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -110.926577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.926577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.926577 (E_RNA) where: Base-Base interactions energy: -39.654 where: short stacking energy: -33.745 Base-Backbone interact. energy: -0.294 local terms energy: -70.978518 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -12.906 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -3.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -377.151128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.151128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.151128 (E_RNA) where: Base-Base interactions energy: -249.146 where: short stacking energy: -118.534 Base-Backbone interact. energy: -0.004 local terms energy: -128.001207 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -35.570 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: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -376.064925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.064925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.064925 (E_RNA) where: Base-Base interactions energy: -256.908 where: short stacking energy: -118.852 Base-Backbone interact. energy: -0.088 local terms energy: -119.068355 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -33.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -383.467472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.467472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.467472 (E_RNA) where: Base-Base interactions energy: -259.801 where: short stacking energy: -113.306 Base-Backbone interact. energy: -0.705 local terms energy: -122.961443 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -33.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -358.314190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.314190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.314190 (E_RNA) where: Base-Base interactions energy: -247.350 where: short stacking energy: -109.182 Base-Backbone interact. energy: 0.084 local terms energy: -111.048152 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -25.301 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: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -325.181316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.181316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.181316 (E_RNA) where: Base-Base interactions energy: -213.423 where: short stacking energy: -99.374 Base-Backbone interact. energy: -0.083 local terms energy: -111.675712 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -26.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -333.169313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.169313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.169313 (E_RNA) where: Base-Base interactions energy: -234.928 where: short stacking energy: -94.472 Base-Backbone interact. energy: 0.060 local terms energy: -98.301152 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -17.664 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: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -291.153917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.153917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.153917 (E_RNA) where: Base-Base interactions energy: -192.202 where: short stacking energy: -87.806 Base-Backbone interact. energy: -0.070 local terms energy: -98.882111 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -19.544 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: 394 Temperature: 1.250000 Total energy: -286.361505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.361505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.361505 (E_RNA) where: Base-Base interactions energy: -192.885 where: short stacking energy: -84.061 Base-Backbone interact. energy: 0.796 local terms energy: -94.272982 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -18.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -285.163835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.163835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.163835 (E_RNA) where: Base-Base interactions energy: -186.448 where: short stacking energy: -86.563 Base-Backbone interact. energy: -0.065 local terms energy: -98.650956 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -26.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -108.022460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.022460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.022460 (E_RNA) where: Base-Base interactions energy: -44.849 where: short stacking energy: -44.653 Base-Backbone interact. energy: -0.511 local terms energy: -62.661962 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -3.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -391.143212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.143212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.143212 (E_RNA) where: Base-Base interactions energy: -261.811 where: short stacking energy: -124.054 Base-Backbone interact. energy: -0.390 local terms energy: -128.941941 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -384.649911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.649911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.649911 (E_RNA) where: Base-Base interactions energy: -260.400 where: short stacking energy: -107.239 Base-Backbone interact. energy: -0.011 local terms energy: -124.238724 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -31.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -372.301570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.301570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.301570 (E_RNA) where: Base-Base interactions energy: -252.979 where: short stacking energy: -122.263 Base-Backbone interact. energy: -0.410 local terms energy: -118.913071 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -29.074 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: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -349.978934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.978934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.978934 (E_RNA) where: Base-Base interactions energy: -250.128 where: short stacking energy: -115.132 Base-Backbone interact. energy: -0.486 local terms energy: -99.365526 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -22.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -338.522609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.522609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.522609 (E_RNA) where: Base-Base interactions energy: -212.755 where: short stacking energy: -101.857 Base-Backbone interact. energy: -0.001 local terms energy: -125.766339 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -336.210349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.210349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.210349 (E_RNA) where: Base-Base interactions energy: -232.256 where: short stacking energy: -99.299 Base-Backbone interact. energy: -1.935 local terms energy: -102.019744 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -18.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -288.204649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.204649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.204649 (E_RNA) where: Base-Base interactions energy: -196.252 where: short stacking energy: -90.302 Base-Backbone interact. energy: -0.195 local terms energy: -91.756904 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -17.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -280.012951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.012951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.012951 (E_RNA) where: Base-Base interactions energy: -193.471 where: short stacking energy: -77.691 Base-Backbone interact. energy: 0.949 local terms energy: -87.490605 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -12.370 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: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -241.470183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.470183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.470183 (E_RNA) where: Base-Base interactions energy: -153.925 where: short stacking energy: -57.626 Base-Backbone interact. energy: -0.379 local terms energy: -87.166304 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -11.527 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: 395 Temperature: 1.350000 Total energy: -121.674920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.674920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.674920 (E_RNA) where: Base-Base interactions energy: -46.334 where: short stacking energy: -41.278 Base-Backbone interact. energy: 0.054 local terms energy: -75.394991 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: 2.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -393.740859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.740859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.740859 (E_RNA) where: Base-Base interactions energy: -264.852 where: short stacking energy: -125.998 Base-Backbone interact. energy: -0.396 local terms energy: -128.493267 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -400.158677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.158677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.158677 (E_RNA) where: Base-Base interactions energy: -273.846 where: short stacking energy: -104.734 Base-Backbone interact. energy: -0.518 local terms energy: -125.794919 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -31.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -353.380449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.380449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.380449 (E_RNA) where: Base-Base interactions energy: -232.006 where: short stacking energy: -99.138 Base-Backbone interact. energy: -0.542 local terms energy: -120.832497 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -31.297 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: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -343.299706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.299706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.299706 (E_RNA) where: Base-Base interactions energy: -247.056 where: short stacking energy: -95.117 Base-Backbone interact. energy: -0.169 local terms energy: -96.075287 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -17.877 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: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -357.523032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.523032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.523032 (E_RNA) where: Base-Base interactions energy: -238.520 where: short stacking energy: -98.917 Base-Backbone interact. energy: -1.097 local terms energy: -117.906151 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -25.113 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: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -331.092568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.092568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.092568 (E_RNA) where: Base-Base interactions energy: -223.365 where: short stacking energy: -98.776 Base-Backbone interact. energy: 0.036 local terms energy: -107.763711 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -31.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -283.666005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.666005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.666005 (E_RNA) where: Base-Base interactions energy: -188.503 where: short stacking energy: -83.744 Base-Backbone interact. energy: -0.105 local terms energy: -95.058243 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -22.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -298.700305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.700305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.700305 (E_RNA) where: Base-Base interactions energy: -202.867 where: short stacking energy: -86.094 Base-Backbone interact. energy: -0.143 local terms energy: -95.690366 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -25.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -235.269101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.269101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.269101 (E_RNA) where: Base-Base interactions energy: -148.030 where: short stacking energy: -60.019 Base-Backbone interact. energy: -0.456 local terms energy: -86.783144 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -15.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -111.655410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.655410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.655410 (E_RNA) where: Base-Base interactions energy: -35.392 where: short stacking energy: -32.904 Base-Backbone interact. energy: 0.199 local terms energy: -76.461810 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -12.312 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -5.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -387.481869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.481869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.481869 (E_RNA) where: Base-Base interactions energy: -259.535 where: short stacking energy: -120.281 Base-Backbone interact. energy: -0.317 local terms energy: -127.629925 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -34.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -383.729961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.729961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.729961 (E_RNA) where: Base-Base interactions energy: -267.746 where: short stacking energy: -105.728 Base-Backbone interact. energy: -0.602 local terms energy: -115.381695 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -27.117 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: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -345.948862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.948862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.948862 (E_RNA) where: Base-Base interactions energy: -233.144 where: short stacking energy: -99.838 Base-Backbone interact. energy: -0.170 local terms energy: -112.634405 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -18.639 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: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -353.692265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.692265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.692265 (E_RNA) where: Base-Base interactions energy: -242.173 where: short stacking energy: -98.879 Base-Backbone interact. energy: -1.111 local terms energy: -110.408366 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -24.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -364.035080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.035080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.035080 (E_RNA) where: Base-Base interactions energy: -262.436 where: short stacking energy: -112.571 Base-Backbone interact. energy: -1.162 local terms energy: -100.437705 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -26.426 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: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -311.760526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.760526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.760526 (E_RNA) where: Base-Base interactions energy: -215.203 where: short stacking energy: -104.433 Base-Backbone interact. energy: -0.209 local terms energy: -96.347875 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -23.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -310.341380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.341380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.341380 (E_RNA) where: Base-Base interactions energy: -205.312 where: short stacking energy: -96.085 Base-Backbone interact. energy: -0.134 local terms energy: -104.896231 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -15.119 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -27.845 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: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -295.248253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.248253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.248253 (E_RNA) where: Base-Base interactions energy: -203.760 where: short stacking energy: -77.228 Base-Backbone interact. energy: -0.644 local terms energy: -90.844013 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -10.117 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -20.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -268.783034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.783034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.783034 (E_RNA) where: Base-Base interactions energy: -188.739 where: short stacking energy: -68.501 Base-Backbone interact. energy: -0.354 local terms energy: -79.689330 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -12.456 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: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -123.515527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.515527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.515527 (E_RNA) where: Base-Base interactions energy: -36.526 where: short stacking energy: -36.526 Base-Backbone interact. energy: 1.414 local terms energy: -88.403743 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -7.505 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: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -394.052391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.052391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.052391 (E_RNA) where: Base-Base interactions energy: -273.197 where: short stacking energy: -93.265 Base-Backbone interact. energy: -0.749 local terms energy: -120.106189 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -29.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -376.444526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.444526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.444526 (E_RNA) where: Base-Base interactions energy: -254.980 where: short stacking energy: -125.832 Base-Backbone interact. energy: 0.669 local terms energy: -122.133716 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -367.577796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.577796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.577796 (E_RNA) where: Base-Base interactions energy: -252.796 where: short stacking energy: -104.471 Base-Backbone interact. energy: -1.258 local terms energy: -113.523780 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -26.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -310.728150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.728150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.728150 (E_RNA) where: Base-Base interactions energy: -197.405 where: short stacking energy: -86.920 Base-Backbone interact. energy: -1.139 local terms energy: -112.183809 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -20.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -361.097365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.097365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.097365 (E_RNA) where: Base-Base interactions energy: -253.947 where: short stacking energy: -109.889 Base-Backbone interact. energy: -0.718 local terms energy: -106.432237 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -27.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -315.763379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.763379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.763379 (E_RNA) where: Base-Base interactions energy: -201.630 where: short stacking energy: -97.005 Base-Backbone interact. energy: -0.329 local terms energy: -113.805164 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -24.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -312.459292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.459292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.459292 (E_RNA) where: Base-Base interactions energy: -218.092 where: short stacking energy: -90.705 Base-Backbone interact. energy: -0.110 local terms energy: -94.257638 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -22.274 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: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -291.455766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.455766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.455766 (E_RNA) where: Base-Base interactions energy: -192.681 where: short stacking energy: -92.613 Base-Backbone interact. energy: 0.507 local terms energy: -99.281611 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -23.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -296.866027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.866027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.866027 (E_RNA) where: Base-Base interactions energy: -198.034 where: short stacking energy: -85.309 Base-Backbone interact. energy: -0.863 local terms energy: -97.969645 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -23.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -125.340818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.340818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.340818 (E_RNA) where: Base-Base interactions energy: -57.834 where: short stacking energy: -43.713 Base-Backbone interact. energy: -0.083 local terms energy: -67.424350 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -12.767 flat angles P-C4'-P energy: -6.616 tors. eta vs tors. theta energy: -4.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -386.072799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.072799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.072799 (E_RNA) where: Base-Base interactions energy: -270.813 where: short stacking energy: -114.505 Base-Backbone interact. energy: -0.326 local terms energy: -114.933083 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -30.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -384.578622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.578622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.578622 (E_RNA) where: Base-Base interactions energy: -270.218 where: short stacking energy: -113.939 Base-Backbone interact. energy: -0.199 local terms energy: -114.161022 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -29.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -383.729371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.729371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.729371 (E_RNA) where: Base-Base interactions energy: -258.989 where: short stacking energy: -120.098 Base-Backbone interact. energy: -0.315 local terms energy: -124.425781 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -34.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -383.902418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.902418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.902418 (E_RNA) where: Base-Base interactions energy: -265.731 where: short stacking energy: -117.604 Base-Backbone interact. energy: -0.808 local terms energy: -117.363361 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -33.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -298.739708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.739708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.739708 (E_RNA) where: Base-Base interactions energy: -195.823 where: short stacking energy: -91.181 Base-Backbone interact. energy: -0.754 local terms energy: -102.162331 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -14.565 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: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -312.181567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.181567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.181567 (E_RNA) where: Base-Base interactions energy: -202.436 where: short stacking energy: -98.976 Base-Backbone interact. energy: -0.056 local terms energy: -109.689544 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -29.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -339.477648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.477648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.477648 (E_RNA) where: Base-Base interactions energy: -225.436 where: short stacking energy: -102.461 Base-Backbone interact. energy: -0.956 local terms energy: -113.085960 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -29.361 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: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -294.835050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.835050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.835050 (E_RNA) where: Base-Base interactions energy: -218.090 where: short stacking energy: -84.022 Base-Backbone interact. energy: -0.121 local terms energy: -76.623946 where: bonds (distance) C4'-P energy: -11.738 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -14.651 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: 399 Temperature: 1.300000 Total energy: -272.606366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.606366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.606366 (E_RNA) where: Base-Base interactions energy: -179.205 where: short stacking energy: -86.385 Base-Backbone interact. energy: -0.721 local terms energy: -92.681167 where: bonds (distance) C4'-P energy: -11.801 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -109.978406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.978406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.978406 (E_RNA) where: Base-Base interactions energy: -35.130 where: short stacking energy: -32.020 Base-Backbone interact. energy: -0.132 local terms energy: -74.716042 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -6.177 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: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -387.828466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.828466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.828466 (E_RNA) where: Base-Base interactions energy: -265.328 where: short stacking energy: -100.383 Base-Backbone interact. energy: -1.401 local terms energy: -121.099430 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -28.402 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: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -372.203649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.203649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.203649 (E_RNA) where: Base-Base interactions energy: -250.918 where: short stacking energy: -113.439 Base-Backbone interact. energy: -0.214 local terms energy: -121.071694 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -27.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -357.455788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.455788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.455788 (E_RNA) where: Base-Base interactions energy: -244.512 where: short stacking energy: -100.933 Base-Backbone interact. energy: -0.305 local terms energy: -112.639467 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -24.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -365.490559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.490559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.490559 (E_RNA) where: Base-Base interactions energy: -247.639 where: short stacking energy: -122.757 Base-Backbone interact. energy: -0.456 local terms energy: -117.395127 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -32.305 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: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -325.519161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.519161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.519161 (E_RNA) where: Base-Base interactions energy: -215.792 where: short stacking energy: -94.220 Base-Backbone interact. energy: -0.107 local terms energy: -109.620234 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -28.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -301.999670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.999670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.999670 (E_RNA) where: Base-Base interactions energy: -201.317 where: short stacking energy: -96.340 Base-Backbone interact. energy: -0.311 local terms energy: -100.371505 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -27.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -333.475875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.475875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.475875 (E_RNA) where: Base-Base interactions energy: -222.818 where: short stacking energy: -106.093 Base-Backbone interact. energy: -0.034 local terms energy: -110.624184 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -25.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -314.844077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.844077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.844077 (E_RNA) where: Base-Base interactions energy: -217.446 where: short stacking energy: -87.835 Base-Backbone interact. energy: -0.229 local terms energy: -97.168642 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -17.112 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: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -271.492958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.492958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.492958 (E_RNA) where: Base-Base interactions energy: -183.731 where: short stacking energy: -78.983 Base-Backbone interact. energy: -0.290 local terms energy: -87.472468 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -20.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -125.157548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.157548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.157548 (E_RNA) where: Base-Base interactions energy: -44.897 where: short stacking energy: -41.043 Base-Backbone interact. energy: 0.825 local terms energy: -81.084674 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -5.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -398.015097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.015097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.015097 (E_RNA) where: Base-Base interactions energy: -278.802 where: short stacking energy: -123.797 Base-Backbone interact. energy: -0.259 local terms energy: -118.953312 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -34.284 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: 401 Temperature: 0.950000 Total energy: -363.306388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.306388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.306388 (E_RNA) where: Base-Base interactions energy: -255.090 where: short stacking energy: -109.539 Base-Backbone interact. energy: -0.158 local terms energy: -108.058020 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -27.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -358.593644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.593644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.593644 (E_RNA) where: Base-Base interactions energy: -245.772 where: short stacking energy: -100.658 Base-Backbone interact. energy: -0.331 local terms energy: -112.490216 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -28.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -373.911334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.911334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.911334 (E_RNA) where: Base-Base interactions energy: -248.911 where: short stacking energy: -124.230 Base-Backbone interact. energy: -0.005 local terms energy: -124.994806 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -32.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -328.003355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.003355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.003355 (E_RNA) where: Base-Base interactions energy: -207.482 where: short stacking energy: -98.189 Base-Backbone interact. energy: -0.483 local terms energy: -120.038830 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -32.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -342.167734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.167734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.167734 (E_RNA) where: Base-Base interactions energy: -232.434 where: short stacking energy: -108.751 Base-Backbone interact. energy: -0.382 local terms energy: -109.351573 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -30.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -300.127143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.127143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.127143 (E_RNA) where: Base-Base interactions energy: -196.930 where: short stacking energy: -84.783 Base-Backbone interact. energy: -0.155 local terms energy: -103.041620 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -21.198 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: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -310.919722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.919722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.919722 (E_RNA) where: Base-Base interactions energy: -215.944 where: short stacking energy: -86.618 Base-Backbone interact. energy: -1.049 local terms energy: -93.926858 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -22.393 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: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -262.361924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.361924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.361924 (E_RNA) where: Base-Base interactions energy: -184.042 where: short stacking energy: -75.506 Base-Backbone interact. energy: 1.155 local terms energy: -79.474959 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -13.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -115.185508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.185508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.185508 (E_RNA) where: Base-Base interactions energy: -40.019 where: short stacking energy: -38.332 Base-Backbone interact. energy: -0.072 local terms energy: -75.094126 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -3.052 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: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -377.852258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.852258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.852258 (E_RNA) where: Base-Base interactions energy: -259.970 where: short stacking energy: -114.856 Base-Backbone interact. energy: 0.130 local terms energy: -118.011984 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -27.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -396.278230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.278230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.278230 (E_RNA) where: Base-Base interactions energy: -270.593 where: short stacking energy: -116.144 Base-Backbone interact. energy: -0.438 local terms energy: -125.247157 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -32.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -354.979384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.979384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.979384 (E_RNA) where: Base-Base interactions energy: -243.471 where: short stacking energy: -116.495 Base-Backbone interact. energy: -0.088 local terms energy: -111.421158 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -33.233 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: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -355.172987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.172987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.172987 (E_RNA) where: Base-Base interactions energy: -251.450 where: short stacking energy: -99.253 Base-Backbone interact. energy: -0.064 local terms energy: -103.659087 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -25.914 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: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -329.368781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.368781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.368781 (E_RNA) where: Base-Base interactions energy: -219.946 where: short stacking energy: -97.049 Base-Backbone interact. energy: -1.198 local terms energy: -108.224643 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -28.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -305.695069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.695069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.695069 (E_RNA) where: Base-Base interactions energy: -201.526 where: short stacking energy: -91.579 Base-Backbone interact. energy: -0.153 local terms energy: -104.015703 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -21.888 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: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -297.897868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.897868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.897868 (E_RNA) where: Base-Base interactions energy: -213.111 where: short stacking energy: -95.255 Base-Backbone interact. energy: -1.388 local terms energy: -83.399584 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -18.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -282.661991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.661991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.661991 (E_RNA) where: Base-Base interactions energy: -195.028 where: short stacking energy: -77.628 Base-Backbone interact. energy: 1.573 local terms energy: -89.207284 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -12.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -254.632550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.632550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.632550 (E_RNA) where: Base-Base interactions energy: -162.965 where: short stacking energy: -75.662 Base-Backbone interact. energy: -0.031 local terms energy: -91.636546 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -19.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -116.502214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.502214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.502214 (E_RNA) where: Base-Base interactions energy: -40.609 where: short stacking energy: -36.987 Base-Backbone interact. energy: -0.117 local terms energy: -75.776104 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -5.829 tors. eta vs tors. theta energy: -6.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -389.202457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.202457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.202457 (E_RNA) where: Base-Base interactions energy: -271.164 where: short stacking energy: -121.695 Base-Backbone interact. energy: -0.592 local terms energy: -117.446419 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -26.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -393.195331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.195331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.195331 (E_RNA) where: Base-Base interactions energy: -274.461 where: short stacking energy: -120.442 Base-Backbone interact. energy: -0.282 local terms energy: -118.452294 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -33.471 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: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -376.703236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.703236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.703236 (E_RNA) where: Base-Base interactions energy: -248.863 where: short stacking energy: -124.098 Base-Backbone interact. energy: 0.498 local terms energy: -128.338521 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -37.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -337.151357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.151357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.151357 (E_RNA) where: Base-Base interactions energy: -237.350 where: short stacking energy: -102.213 Base-Backbone interact. energy: -0.552 local terms energy: -99.249233 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -24.666 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: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -339.235517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.235517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.235517 (E_RNA) where: Base-Base interactions energy: -230.230 where: short stacking energy: -95.910 Base-Backbone interact. energy: -0.210 local terms energy: -108.796354 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -21.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -295.730652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.730652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.730652 (E_RNA) where: Base-Base interactions energy: -215.857 where: short stacking energy: -96.702 Base-Backbone interact. energy: -0.291 local terms energy: -79.583045 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -15.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -339.048686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.048686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.048686 (E_RNA) where: Base-Base interactions energy: -226.930 where: short stacking energy: -96.680 Base-Backbone interact. energy: -0.005 local terms energy: -112.113259 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -29.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -268.929186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.929186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.929186 (E_RNA) where: Base-Base interactions energy: -169.770 where: short stacking energy: -80.081 Base-Backbone interact. energy: -0.452 local terms energy: -98.707117 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -12.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -264.437517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.437517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.437517 (E_RNA) where: Base-Base interactions energy: -177.065 where: short stacking energy: -76.498 Base-Backbone interact. energy: -0.171 local terms energy: -87.201753 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -12.134 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: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -121.665120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.665120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.665120 (E_RNA) where: Base-Base interactions energy: -51.744 where: short stacking energy: -41.741 Base-Backbone interact. energy: 2.060 local terms energy: -71.980933 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -1.718 tors. eta vs tors. theta energy: -2.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -398.902919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.902919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.902919 (E_RNA) where: Base-Base interactions energy: -279.374 where: short stacking energy: -110.833 Base-Backbone interact. energy: -0.893 local terms energy: -118.635530 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -29.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -382.878606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.878606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.878606 (E_RNA) where: Base-Base interactions energy: -260.906 where: short stacking energy: -111.446 Base-Backbone interact. energy: -0.476 local terms energy: -121.496656 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -27.667 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: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -364.621352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.621352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.621352 (E_RNA) where: Base-Base interactions energy: -250.280 where: short stacking energy: -117.383 Base-Backbone interact. energy: -0.120 local terms energy: -114.221155 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -35.626 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: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -352.537403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.537403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.537403 (E_RNA) where: Base-Base interactions energy: -241.329 where: short stacking energy: -108.473 Base-Backbone interact. energy: -1.004 local terms energy: -110.204690 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -27.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -349.258363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.258363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.258363 (E_RNA) where: Base-Base interactions energy: -247.138 where: short stacking energy: -100.042 Base-Backbone interact. energy: -0.263 local terms energy: -101.857661 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -23.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -323.172708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.172708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.172708 (E_RNA) where: Base-Base interactions energy: -210.480 where: short stacking energy: -85.059 Base-Backbone interact. energy: -0.872 local terms energy: -111.821293 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -24.119 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: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -329.281004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.281004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.281004 (E_RNA) where: Base-Base interactions energy: -224.504 where: short stacking energy: -94.825 Base-Backbone interact. energy: -0.379 local terms energy: -104.397944 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -27.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -249.064057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.064057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.064057 (E_RNA) where: Base-Base interactions energy: -156.326 where: short stacking energy: -67.150 Base-Backbone interact. energy: 0.202 local terms energy: -92.939463 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -14.613 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: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -258.886790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.886790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.886790 (E_RNA) where: Base-Base interactions energy: -163.316 where: short stacking energy: -67.655 Base-Backbone interact. energy: -0.315 local terms energy: -95.256051 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -24.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -113.584453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.584453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.584453 (E_RNA) where: Base-Base interactions energy: -52.955 where: short stacking energy: -35.565 Base-Backbone interact. energy: -0.663 local terms energy: -59.965957 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -11.250 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -0.667 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: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -400.100164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.100164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.100164 (E_RNA) where: Base-Base interactions energy: -281.128 where: short stacking energy: -93.683 Base-Backbone interact. energy: -0.515 local terms energy: -118.457025 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -31.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -383.541387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.541387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.541387 (E_RNA) where: Base-Base interactions energy: -274.729 where: short stacking energy: -116.769 Base-Backbone interact. energy: -0.427 local terms energy: -108.385340 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -30.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -362.174086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.174086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.174086 (E_RNA) where: Base-Base interactions energy: -246.190 where: short stacking energy: -114.957 Base-Backbone interact. energy: -0.049 local terms energy: -115.934721 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -30.994 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: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -360.860676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.860676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.860676 (E_RNA) where: Base-Base interactions energy: -249.678 where: short stacking energy: -104.968 Base-Backbone interact. energy: -0.737 local terms energy: -110.445484 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -25.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -353.858673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.858673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.858673 (E_RNA) where: Base-Base interactions energy: -228.207 where: short stacking energy: -104.672 Base-Backbone interact. energy: -0.043 local terms energy: -125.609502 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -25.702 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: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -325.452425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.452425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.452425 (E_RNA) where: Base-Base interactions energy: -217.571 where: short stacking energy: -95.891 Base-Backbone interact. energy: -0.611 local terms energy: -107.270387 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -27.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -328.047870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.047870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.047870 (E_RNA) where: Base-Base interactions energy: -228.377 where: short stacking energy: -94.921 Base-Backbone interact. energy: -0.571 local terms energy: -99.099512 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -22.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -253.690466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.690466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.690466 (E_RNA) where: Base-Base interactions energy: -172.664 where: short stacking energy: -76.768 Base-Backbone interact. energy: -0.379 local terms energy: -80.647932 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -18.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -261.555248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.555248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.555248 (E_RNA) where: Base-Base interactions energy: -167.790 where: short stacking energy: -76.303 Base-Backbone interact. energy: -0.114 local terms energy: -93.650647 where: bonds (distance) C4'-P energy: -12.058 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -18.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -104.666790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.666790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.666790 (E_RNA) where: Base-Base interactions energy: -35.888 where: short stacking energy: -23.214 Base-Backbone interact. energy: -0.574 local terms energy: -68.204366 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: 1.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -388.829166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.829166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.829166 (E_RNA) where: Base-Base interactions energy: -269.203 where: short stacking energy: -103.197 Base-Backbone interact. energy: -0.393 local terms energy: -119.233765 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -31.744 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: 406 Temperature: 0.950000 Total energy: -374.726285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.726285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.726285 (E_RNA) where: Base-Base interactions energy: -254.802 where: short stacking energy: -111.007 Base-Backbone interact. energy: -0.924 local terms energy: -119.000202 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -24.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -362.385057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.385057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.385057 (E_RNA) where: Base-Base interactions energy: -253.240 where: short stacking energy: -106.801 Base-Backbone interact. energy: -0.057 local terms energy: -109.088225 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -28.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -347.933028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.933028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.933028 (E_RNA) where: Base-Base interactions energy: -228.630 where: short stacking energy: -106.331 Base-Backbone interact. energy: -0.578 local terms energy: -118.724929 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -31.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -354.743186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.743186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.743186 (E_RNA) where: Base-Base interactions energy: -245.248 where: short stacking energy: -110.329 Base-Backbone interact. energy: -0.151 local terms energy: -109.344755 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -29.062 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: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -343.238148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.238148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.238148 (E_RNA) where: Base-Base interactions energy: -231.913 where: short stacking energy: -101.068 Base-Backbone interact. energy: -0.386 local terms energy: -110.938499 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -32.660 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: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -317.813624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.813624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.813624 (E_RNA) where: Base-Base interactions energy: -220.581 where: short stacking energy: -88.106 Base-Backbone interact. energy: 0.517 local terms energy: -97.749716 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -13.453 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: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -277.172784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.172784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.172784 (E_RNA) where: Base-Base interactions energy: -172.874 where: short stacking energy: -79.098 Base-Backbone interact. energy: -0.202 local terms energy: -104.097194 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -17.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -243.216933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.216933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.216933 (E_RNA) where: Base-Base interactions energy: -156.247 where: short stacking energy: -71.282 Base-Backbone interact. energy: -0.062 local terms energy: -86.907807 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -10.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -120.599652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.599652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.599652 (E_RNA) where: Base-Base interactions energy: -61.784 where: short stacking energy: -29.244 Base-Backbone interact. energy: -0.357 local terms energy: -58.458868 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -14.254 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: 1.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -407.575858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.575858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.575858 (E_RNA) where: Base-Base interactions energy: -281.325 where: short stacking energy: -113.883 Base-Backbone interact. energy: -0.723 local terms energy: -125.528170 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -34.146 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: 407 Temperature: 0.950000 Total energy: -380.471163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.471163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.471163 (E_RNA) where: Base-Base interactions energy: -267.077 where: short stacking energy: -107.566 Base-Backbone interact. energy: 0.347 local terms energy: -113.741272 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -365.584855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.584855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.584855 (E_RNA) where: Base-Base interactions energy: -253.868 where: short stacking energy: -110.788 Base-Backbone interact. energy: -1.369 local terms energy: -110.348035 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -346.127064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.127064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.127064 (E_RNA) where: Base-Base interactions energy: -229.938 where: short stacking energy: -103.753 Base-Backbone interact. energy: -1.113 local terms energy: -115.076531 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -27.954 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: 407 Temperature: 1.100000 Total energy: -328.809769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.809769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.809769 (E_RNA) where: Base-Base interactions energy: -219.497 where: short stacking energy: -98.332 Base-Backbone interact. energy: -0.747 local terms energy: -108.565794 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -21.978 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: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -329.300408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.300408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.300408 (E_RNA) where: Base-Base interactions energy: -234.628 where: short stacking energy: -109.452 Base-Backbone interact. energy: -1.233 local terms energy: -93.439266 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -21.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -323.815378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.815378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.815378 (E_RNA) where: Base-Base interactions energy: -220.742 where: short stacking energy: -97.837 Base-Backbone interact. energy: -0.661 local terms energy: -102.412308 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -26.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -287.014241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.014241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.014241 (E_RNA) where: Base-Base interactions energy: -186.230 where: short stacking energy: -84.732 Base-Backbone interact. energy: -0.346 local terms energy: -100.438191 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -18.729 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: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -248.375857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.375857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.375857 (E_RNA) where: Base-Base interactions energy: -163.596 where: short stacking energy: -79.261 Base-Backbone interact. energy: -0.096 local terms energy: -84.683553 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -8.301 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: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -116.658422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.658422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.658422 (E_RNA) where: Base-Base interactions energy: -62.742 where: short stacking energy: -42.755 Base-Backbone interact. energy: -0.199 local terms energy: -53.717898 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: 1.541 tors. eta vs tors. theta energy: -2.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -400.416186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.416186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.416186 (E_RNA) where: Base-Base interactions energy: -272.537 where: short stacking energy: -114.553 Base-Backbone interact. energy: -1.220 local terms energy: -126.659583 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -373.266300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.266300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.266300 (E_RNA) where: Base-Base interactions energy: -258.310 where: short stacking energy: -101.039 Base-Backbone interact. energy: 0.644 local terms energy: -115.600336 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -26.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -362.263576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.263576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.263576 (E_RNA) where: Base-Base interactions energy: -249.268 where: short stacking energy: -102.057 Base-Backbone interact. energy: 0.194 local terms energy: -113.189698 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -26.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -350.068381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.068381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.068381 (E_RNA) where: Base-Base interactions energy: -232.317 where: short stacking energy: -122.881 Base-Backbone interact. energy: -0.215 local terms energy: -117.537013 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -345.222818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.222818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.222818 (E_RNA) where: Base-Base interactions energy: -241.053 where: short stacking energy: -116.097 Base-Backbone interact. energy: -0.043 local terms energy: -104.125952 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -26.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -339.678472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.678472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.678472 (E_RNA) where: Base-Base interactions energy: -240.695 where: short stacking energy: -101.760 Base-Backbone interact. energy: -0.573 local terms energy: -98.410204 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -22.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -329.158011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.158011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.158011 (E_RNA) where: Base-Base interactions energy: -228.644 where: short stacking energy: -102.738 Base-Backbone interact. energy: 2.669 local terms energy: -103.182222 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -26.268 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: 408 Temperature: 1.250000 Total energy: -302.985583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.985583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.985583 (E_RNA) where: Base-Base interactions energy: -209.408 where: short stacking energy: -92.493 Base-Backbone interact. energy: 2.106 local terms energy: -95.683239 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -23.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -133.643589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.643589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.643589 (E_RNA) where: Base-Base interactions energy: -45.097 where: short stacking energy: -45.597 Base-Backbone interact. energy: -0.369 local terms energy: -88.177749 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -5.064 tors. eta vs tors. theta energy: -9.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -239.444799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.444799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.444799 (E_RNA) where: Base-Base interactions energy: -168.448 where: short stacking energy: -74.998 Base-Backbone interact. energy: 0.246 local terms energy: -71.242872 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -12.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -402.163588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.163588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.163588 (E_RNA) where: Base-Base interactions energy: -269.634 where: short stacking energy: -114.506 Base-Backbone interact. energy: -0.314 local terms energy: -132.215493 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -366.718551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.718551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.718551 (E_RNA) where: Base-Base interactions energy: -244.565 where: short stacking energy: -107.400 Base-Backbone interact. energy: -0.949 local terms energy: -121.204850 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -24.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -361.414008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.414008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.414008 (E_RNA) where: Base-Base interactions energy: -257.795 where: short stacking energy: -110.166 Base-Backbone interact. energy: -0.421 local terms energy: -103.197598 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -27.520 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: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -356.995094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.995094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.995094 (E_RNA) where: Base-Base interactions energy: -242.465 where: short stacking energy: -115.697 Base-Backbone interact. energy: -0.588 local terms energy: -113.942123 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -31.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -358.770479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.770479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.770479 (E_RNA) where: Base-Base interactions energy: -241.448 where: short stacking energy: -99.264 Base-Backbone interact. energy: 0.073 local terms energy: -117.394691 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -32.224 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: 409 Temperature: 1.150000 Total energy: -351.877935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.877935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.877935 (E_RNA) where: Base-Base interactions energy: -238.810 where: short stacking energy: -109.022 Base-Backbone interact. energy: 0.140 local terms energy: -113.207507 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -30.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -310.064714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.064714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.064714 (E_RNA) where: Base-Base interactions energy: -222.709 where: short stacking energy: -93.202 Base-Backbone interact. energy: -0.264 local terms energy: -87.091816 where: bonds (distance) C4'-P energy: -10.742 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -24.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -295.990909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.990909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.990909 (E_RNA) where: Base-Base interactions energy: -195.671 where: short stacking energy: -93.691 Base-Backbone interact. energy: -0.100 local terms energy: -100.220057 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -31.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -144.054915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.054915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.054915 (E_RNA) where: Base-Base interactions energy: -62.682 where: short stacking energy: -48.750 Base-Backbone interact. energy: 1.031 local terms energy: -82.403801 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -9.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -235.480610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.480610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.480610 (E_RNA) where: Base-Base interactions energy: -145.101 where: short stacking energy: -74.315 Base-Backbone interact. energy: -0.267 local terms energy: -90.112691 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -11.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -394.243675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.243675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.243675 (E_RNA) where: Base-Base interactions energy: -267.353 where: short stacking energy: -120.004 Base-Backbone interact. energy: -0.240 local terms energy: -126.650468 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -376.966220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.966220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.966220 (E_RNA) where: Base-Base interactions energy: -270.089 where: short stacking energy: -114.099 Base-Backbone interact. energy: -0.022 local terms energy: -106.854688 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -25.262 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: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -373.404210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.404210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.404210 (E_RNA) where: Base-Base interactions energy: -255.307 where: short stacking energy: -101.551 Base-Backbone interact. energy: -0.192 local terms energy: -117.905029 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -26.241 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: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -366.226298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.226298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.226298 (E_RNA) where: Base-Base interactions energy: -244.117 where: short stacking energy: -118.998 Base-Backbone interact. energy: -0.006 local terms energy: -122.102957 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -32.990 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: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -345.132976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.132976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.132976 (E_RNA) where: Base-Base interactions energy: -237.229 where: short stacking energy: -109.788 Base-Backbone interact. energy: -0.036 local terms energy: -107.868611 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -29.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -340.263687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.263687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.263687 (E_RNA) where: Base-Base interactions energy: -231.831 where: short stacking energy: -96.213 Base-Backbone interact. energy: 0.923 local terms energy: -109.355545 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -27.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -287.866195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.866195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.866195 (E_RNA) where: Base-Base interactions energy: -186.414 where: short stacking energy: -79.620 Base-Backbone interact. energy: 1.846 local terms energy: -103.298086 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -18.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -311.505133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.505133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.505133 (E_RNA) where: Base-Base interactions energy: -212.534 where: short stacking energy: -92.801 Base-Backbone interact. energy: -0.117 local terms energy: -98.853209 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -23.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -256.862282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.862282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.862282 (E_RNA) where: Base-Base interactions energy: -162.945 where: short stacking energy: -69.558 Base-Backbone interact. energy: -0.257 local terms energy: -93.660042 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -13.982 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: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -115.972850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.972850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.972850 (E_RNA) where: Base-Base interactions energy: -42.165 where: short stacking energy: -42.165 Base-Backbone interact. energy: -0.221 local terms energy: -73.586206 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: 1.141 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: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -392.738865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.738865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.738865 (E_RNA) where: Base-Base interactions energy: -270.358 where: short stacking energy: -116.829 Base-Backbone interact. energy: -0.377 local terms energy: -122.003832 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -32.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -361.423436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.423436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.423436 (E_RNA) where: Base-Base interactions energy: -252.278 where: short stacking energy: -110.955 Base-Backbone interact. energy: -0.453 local terms energy: -108.691532 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -24.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -376.373610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.373610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.373610 (E_RNA) where: Base-Base interactions energy: -260.153 where: short stacking energy: -112.603 Base-Backbone interact. energy: -0.253 local terms energy: -115.967050 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -30.135 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: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -369.986957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.986957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.986957 (E_RNA) where: Base-Base interactions energy: -246.726 where: short stacking energy: -126.768 Base-Backbone interact. energy: -0.454 local terms energy: -122.807620 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -31.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -344.765795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.765795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.765795 (E_RNA) where: Base-Base interactions energy: -237.591 where: short stacking energy: -106.174 Base-Backbone interact. energy: -0.215 local terms energy: -106.959767 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -299.858991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.858991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.858991 (E_RNA) where: Base-Base interactions energy: -197.568 where: short stacking energy: -106.176 Base-Backbone interact. energy: -0.003 local terms energy: -102.287786 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -30.489 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: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -317.664831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.664831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.664831 (E_RNA) where: Base-Base interactions energy: -220.332 where: short stacking energy: -100.193 Base-Backbone interact. energy: -1.198 local terms energy: -96.134904 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -24.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -298.762899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.762899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.762899 (E_RNA) where: Base-Base interactions energy: -207.091 where: short stacking energy: -81.193 Base-Backbone interact. energy: -0.726 local terms energy: -90.946139 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -17.402 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: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -265.905920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.905920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.905920 (E_RNA) where: Base-Base interactions energy: -171.375 where: short stacking energy: -69.832 Base-Backbone interact. energy: -0.728 local terms energy: -93.803610 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -11.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -114.009870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.009870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.009870 (E_RNA) where: Base-Base interactions energy: -36.871 where: short stacking energy: -36.482 Base-Backbone interact. energy: -0.395 local terms energy: -76.744030 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -13.227 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -0.557 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: 412 Temperature: 0.900000 Total energy: -375.291966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.291966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.291966 (E_RNA) where: Base-Base interactions energy: -258.184 where: short stacking energy: -113.586 Base-Backbone interact. energy: -0.642 local terms energy: -116.465718 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -27.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -385.889858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.889858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.889858 (E_RNA) where: Base-Base interactions energy: -267.059 where: short stacking energy: -111.743 Base-Backbone interact. energy: -0.378 local terms energy: -118.452489 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -375.677327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.677327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.677327 (E_RNA) where: Base-Base interactions energy: -255.706 where: short stacking energy: -111.816 Base-Backbone interact. energy: -0.329 local terms energy: -119.642729 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -28.422 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: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -358.151115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.151115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.151115 (E_RNA) where: Base-Base interactions energy: -251.604 where: short stacking energy: -109.560 Base-Backbone interact. energy: -0.496 local terms energy: -106.050555 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -29.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -350.911319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.911319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.911319 (E_RNA) where: Base-Base interactions energy: -244.788 where: short stacking energy: -108.311 Base-Backbone interact. energy: -0.473 local terms energy: -105.650230 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -26.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -290.669377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.669377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.669377 (E_RNA) where: Base-Base interactions energy: -208.414 where: short stacking energy: -90.600 Base-Backbone interact. energy: -0.090 local terms energy: -82.165966 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -11.602 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -22.980 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: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -322.246650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.246650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.246650 (E_RNA) where: Base-Base interactions energy: -220.264 where: short stacking energy: -90.151 Base-Backbone interact. energy: -0.228 local terms energy: -101.754388 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -20.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -291.800433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.800433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.800433 (E_RNA) where: Base-Base interactions energy: -199.274 where: short stacking energy: -85.439 Base-Backbone interact. energy: -0.332 local terms energy: -92.195170 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -14.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -261.198621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.198621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.198621 (E_RNA) where: Base-Base interactions energy: -169.551 where: short stacking energy: -80.008 Base-Backbone interact. energy: -0.259 local terms energy: -91.388448 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -16.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -129.399492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.399492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.399492 (E_RNA) where: Base-Base interactions energy: -58.951 where: short stacking energy: -58.498 Base-Backbone interact. energy: 1.735 local terms energy: -72.183269 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -2.656 tors. eta vs tors. theta energy: -9.373 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: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -386.408001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.408001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.408001 (E_RNA) where: Base-Base interactions energy: -267.392 where: short stacking energy: -112.407 Base-Backbone interact. energy: -0.838 local terms energy: -118.178086 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -27.593 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: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -367.027110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.027110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.027110 (E_RNA) where: Base-Base interactions energy: -247.588 where: short stacking energy: -112.810 Base-Backbone interact. energy: -1.992 local terms energy: -117.446569 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -27.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -376.637090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.637090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.637090 (E_RNA) where: Base-Base interactions energy: -266.986 where: short stacking energy: -103.358 Base-Backbone interact. energy: -0.354 local terms energy: -109.297116 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -30.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -361.728825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.728825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.728825 (E_RNA) where: Base-Base interactions energy: -241.868 where: short stacking energy: -109.719 Base-Backbone interact. energy: -0.619 local terms energy: -119.242021 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -34.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -350.755705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.755705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.755705 (E_RNA) where: Base-Base interactions energy: -242.443 where: short stacking energy: -105.600 Base-Backbone interact. energy: 0.156 local terms energy: -108.468487 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -29.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -305.744197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.744197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.744197 (E_RNA) where: Base-Base interactions energy: -204.503 where: short stacking energy: -83.419 Base-Backbone interact. energy: -0.183 local terms energy: -101.058535 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -17.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -278.522740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.522740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.522740 (E_RNA) where: Base-Base interactions energy: -185.621 where: short stacking energy: -92.741 Base-Backbone interact. energy: -0.021 local terms energy: -92.881205 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -8.026 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -27.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -276.400622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.400622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.400622 (E_RNA) where: Base-Base interactions energy: -187.159 where: short stacking energy: -84.256 Base-Backbone interact. energy: -0.083 local terms energy: -89.158501 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -17.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -274.929101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.929101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.929101 (E_RNA) where: Base-Base interactions energy: -177.984 where: short stacking energy: -82.480 Base-Backbone interact. energy: -0.077 local terms energy: -96.868023 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -21.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -111.417166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.417166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.417166 (E_RNA) where: Base-Base interactions energy: -36.414 where: short stacking energy: -35.422 Base-Backbone interact. energy: -0.189 local terms energy: -74.814162 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -2.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -383.869054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.869054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.869054 (E_RNA) where: Base-Base interactions energy: -259.266 where: short stacking energy: -110.725 Base-Backbone interact. energy: -0.573 local terms energy: -124.029777 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -29.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -380.694111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.694111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.694111 (E_RNA) where: Base-Base interactions energy: -255.696 where: short stacking energy: -123.547 Base-Backbone interact. energy: -0.045 local terms energy: -124.952968 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -33.477 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: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -360.247060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.247060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.247060 (E_RNA) where: Base-Base interactions energy: -240.527 where: short stacking energy: -107.996 Base-Backbone interact. energy: -0.292 local terms energy: -119.428161 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -30.786 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: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -356.390534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.390534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.390534 (E_RNA) where: Base-Base interactions energy: -238.686 where: short stacking energy: -95.740 Base-Backbone interact. energy: -0.740 local terms energy: -116.964476 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -28.076 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: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -341.199785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.199785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.199785 (E_RNA) where: Base-Base interactions energy: -234.704 where: short stacking energy: -96.410 Base-Backbone interact. energy: -0.326 local terms energy: -106.169855 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -19.296 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: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -310.983871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.983871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.983871 (E_RNA) where: Base-Base interactions energy: -216.940 where: short stacking energy: -93.461 Base-Backbone interact. energy: -0.477 local terms energy: -93.566878 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -17.090 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: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -298.949192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.949192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.949192 (E_RNA) where: Base-Base interactions energy: -189.710 where: short stacking energy: -86.637 Base-Backbone interact. energy: 0.891 local terms energy: -110.130152 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -19.121 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: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -256.670599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.670599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.670599 (E_RNA) where: Base-Base interactions energy: -173.912 where: short stacking energy: -62.388 Base-Backbone interact. energy: -0.208 local terms energy: -82.550936 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -12.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -305.845738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.845738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.845738 (E_RNA) where: Base-Base interactions energy: -201.397 where: short stacking energy: -86.985 Base-Backbone interact. energy: -0.059 local terms energy: -104.390079 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -21.789 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: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -124.982333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.982333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.982333 (E_RNA) where: Base-Base interactions energy: -53.565 where: short stacking energy: -40.465 Base-Backbone interact. energy: -0.124 local terms energy: -71.293431 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -7.163 tors. eta vs tors. theta energy: -2.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -381.646916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.646916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.646916 (E_RNA) where: Base-Base interactions energy: -269.394 where: short stacking energy: -116.325 Base-Backbone interact. energy: -0.792 local terms energy: -111.460392 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -25.998 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: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -369.083905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.083905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.083905 (E_RNA) where: Base-Base interactions energy: -249.021 where: short stacking energy: -118.835 Base-Backbone interact. energy: -0.006 local terms energy: -120.056873 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -33.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -363.547581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.547581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.547581 (E_RNA) where: Base-Base interactions energy: -243.840 where: short stacking energy: -110.356 Base-Backbone interact. energy: -0.306 local terms energy: -119.401988 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -32.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -366.021180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.021180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.021180 (E_RNA) where: Base-Base interactions energy: -252.933 where: short stacking energy: -103.625 Base-Backbone interact. energy: -1.224 local terms energy: -111.863827 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -30.169 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: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -337.859729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.859729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.859729 (E_RNA) where: Base-Base interactions energy: -226.309 where: short stacking energy: -102.727 Base-Backbone interact. energy: 1.022 local terms energy: -112.572251 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -29.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -340.531410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.531410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.531410 (E_RNA) where: Base-Base interactions energy: -231.929 where: short stacking energy: -96.730 Base-Backbone interact. energy: 0.323 local terms energy: -108.925445 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -26.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -326.192974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.192974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.192974 (E_RNA) where: Base-Base interactions energy: -232.836 where: short stacking energy: -98.195 Base-Backbone interact. energy: -0.846 local terms energy: -92.510914 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -23.028 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: 415 Temperature: 1.250000 Total energy: -298.429791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.429791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.429791 (E_RNA) where: Base-Base interactions energy: -195.276 where: short stacking energy: -93.014 Base-Backbone interact. energy: -0.281 local terms energy: -102.872851 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -19.874 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: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -230.139963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.139963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.139963 (E_RNA) where: Base-Base interactions energy: -154.693 where: short stacking energy: -70.405 Base-Backbone interact. energy: -0.439 local terms energy: -75.007819 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -15.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -111.984128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.984128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.984128 (E_RNA) where: Base-Base interactions energy: -43.868 where: short stacking energy: -33.064 Base-Backbone interact. energy: -0.555 local terms energy: -67.561061 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: 0.948 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: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -379.193695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.193695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.193695 (E_RNA) where: Base-Base interactions energy: -252.295 where: short stacking energy: -117.672 Base-Backbone interact. energy: -0.246 local terms energy: -126.652376 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -33.660 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: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -385.682284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.682284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.682284 (E_RNA) where: Base-Base interactions energy: -267.207 where: short stacking energy: -108.508 Base-Backbone interact. energy: 1.210 local terms energy: -119.685036 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -28.678 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: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -360.936600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.936600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.936600 (E_RNA) where: Base-Base interactions energy: -248.248 where: short stacking energy: -107.033 Base-Backbone interact. energy: -0.468 local terms energy: -112.220383 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -26.258 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: 4, replica: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -349.392033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.392033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.392033 (E_RNA) where: Base-Base interactions energy: -233.924 where: short stacking energy: -103.982 Base-Backbone interact. energy: -0.349 local terms energy: -115.119021 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -27.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -341.605917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.605917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.605917 (E_RNA) where: Base-Base interactions energy: -241.104 where: short stacking energy: -91.570 Base-Backbone interact. energy: -0.515 local terms energy: -99.986964 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -24.212 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: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -330.555704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.555704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.555704 (E_RNA) where: Base-Base interactions energy: -227.788 where: short stacking energy: -99.442 Base-Backbone interact. energy: 1.432 local terms energy: -104.199936 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -24.947 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: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -312.693393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.693393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.693393 (E_RNA) where: Base-Base interactions energy: -214.987 where: short stacking energy: -81.155 Base-Backbone interact. energy: -0.336 local terms energy: -97.370204 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -20.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -271.490357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.490357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.490357 (E_RNA) where: Base-Base interactions energy: -176.615 where: short stacking energy: -78.982 Base-Backbone interact. energy: -0.447 local terms energy: -94.427594 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -27.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -279.200232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.200232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.200232 (E_RNA) where: Base-Base interactions energy: -187.481 where: short stacking energy: -72.687 Base-Backbone interact. energy: -0.212 local terms energy: -91.507451 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -13.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -109.165073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.165073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.165073 (E_RNA) where: Base-Base interactions energy: -32.510 where: short stacking energy: -31.347 Base-Backbone interact. energy: 0.269 local terms energy: -76.924796 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -1.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -383.918334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.918334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.918334 (E_RNA) where: Base-Base interactions energy: -258.520 where: short stacking energy: -122.619 Base-Backbone interact. energy: -0.241 local terms energy: -125.157904 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -35.660 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: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -380.511968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.511968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.511968 (E_RNA) where: Base-Base interactions energy: -270.412 where: short stacking energy: -99.298 Base-Backbone interact. energy: -1.956 local terms energy: -108.144501 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -22.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -370.646900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.646900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.646900 (E_RNA) where: Base-Base interactions energy: -258.398 where: short stacking energy: -123.158 Base-Backbone interact. energy: -0.681 local terms energy: -111.567913 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -30.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -354.028010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.028010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.028010 (E_RNA) where: Base-Base interactions energy: -245.037 where: short stacking energy: -97.806 Base-Backbone interact. energy: -0.621 local terms energy: -108.369956 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -25.302 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: 417 Temperature: 1.100000 Total energy: -338.440550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.440550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.440550 (E_RNA) where: Base-Base interactions energy: -226.647 where: short stacking energy: -107.064 Base-Backbone interact. energy: 1.070 local terms energy: -112.863878 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -26.202 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: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -321.528681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.528681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.528681 (E_RNA) where: Base-Base interactions energy: -214.904 where: short stacking energy: -90.448 Base-Backbone interact. energy: -0.297 local terms energy: -106.328072 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -21.787 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: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -308.927734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.927734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.927734 (E_RNA) where: Base-Base interactions energy: -213.585 where: short stacking energy: -90.132 Base-Backbone interact. energy: 1.906 local terms energy: -97.248840 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -22.942 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: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -275.879074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.879074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.879074 (E_RNA) where: Base-Base interactions energy: -176.818 where: short stacking energy: -86.258 Base-Backbone interact. energy: -1.425 local terms energy: -97.636046 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -19.302 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: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -274.911949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.911949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.911949 (E_RNA) where: Base-Base interactions energy: -181.959 where: short stacking energy: -72.536 Base-Backbone interact. energy: 1.378 local terms energy: -94.330712 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -19.674 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: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -125.167938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.167938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.167938 (E_RNA) where: Base-Base interactions energy: -59.571 where: short stacking energy: -38.058 Base-Backbone interact. energy: -0.954 local terms energy: -64.642567 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -4.841 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: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -390.133200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.133200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.133200 (E_RNA) where: Base-Base interactions energy: -276.441 where: short stacking energy: -105.709 Base-Backbone interact. energy: -1.257 local terms energy: -112.435934 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -26.242 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: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -372.002274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.002274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.002274 (E_RNA) where: Base-Base interactions energy: -246.379 where: short stacking energy: -123.069 Base-Backbone interact. energy: -0.005 local terms energy: -125.618161 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -32.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -375.795984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.795984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.795984 (E_RNA) where: Base-Base interactions energy: -255.255 where: short stacking energy: -110.949 Base-Backbone interact. energy: -1.480 local terms energy: -119.061067 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -30.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -357.084017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.084017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.084017 (E_RNA) where: Base-Base interactions energy: -247.687 where: short stacking energy: -104.240 Base-Backbone interact. energy: -0.320 local terms energy: -109.076705 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -29.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -325.081392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.081392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.081392 (E_RNA) where: Base-Base interactions energy: -228.831 where: short stacking energy: -101.550 Base-Backbone interact. energy: -0.399 local terms energy: -95.851934 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -16.278 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: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -345.881378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.881378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.881378 (E_RNA) where: Base-Base interactions energy: -231.020 where: short stacking energy: -101.056 Base-Backbone interact. energy: -1.282 local terms energy: -113.579105 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -31.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -299.576208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.576208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.576208 (E_RNA) where: Base-Base interactions energy: -210.981 where: short stacking energy: -71.170 Base-Backbone interact. energy: 0.067 local terms energy: -88.661954 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -17.523 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: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -282.398075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.398075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.398075 (E_RNA) where: Base-Base interactions energy: -179.922 where: short stacking energy: -71.888 Base-Backbone interact. energy: -0.287 local terms energy: -102.188859 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -22.031 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: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -260.044959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.044959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.044959 (E_RNA) where: Base-Base interactions energy: -178.368 where: short stacking energy: -80.283 Base-Backbone interact. energy: -1.560 local terms energy: -80.116128 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -14.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -127.519395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.519395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.519395 (E_RNA) where: Base-Base interactions energy: -68.072 where: short stacking energy: -36.192 Base-Backbone interact. energy: -0.110 local terms energy: -59.337122 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: 7.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -390.730816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.730816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.730816 (E_RNA) where: Base-Base interactions energy: -272.082 where: short stacking energy: -105.575 Base-Backbone interact. energy: 1.466 local terms energy: -120.115270 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -27.194 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: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -370.790901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.790901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.790901 (E_RNA) where: Base-Base interactions energy: -258.782 where: short stacking energy: -113.205 Base-Backbone interact. energy: -0.311 local terms energy: -111.697544 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -29.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -362.065024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.065024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.065024 (E_RNA) where: Base-Base interactions energy: -241.438 where: short stacking energy: -111.140 Base-Backbone interact. energy: -0.979 local terms energy: -119.648231 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -32.155 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: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -346.418108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.418108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.418108 (E_RNA) where: Base-Base interactions energy: -249.969 where: short stacking energy: -103.576 Base-Backbone interact. energy: -0.186 local terms energy: -96.263278 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -19.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -339.052627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.052627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.052627 (E_RNA) where: Base-Base interactions energy: -237.211 where: short stacking energy: -93.270 Base-Backbone interact. energy: -0.647 local terms energy: -101.194374 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -27.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -319.541944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.541944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.541944 (E_RNA) where: Base-Base interactions energy: -223.521 where: short stacking energy: -102.625 Base-Backbone interact. energy: -0.118 local terms energy: -95.902725 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -22.714 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: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -325.850234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.850234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.850234 (E_RNA) where: Base-Base interactions energy: -225.678 where: short stacking energy: -105.850 Base-Backbone interact. energy: -0.654 local terms energy: -99.517387 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -27.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -294.161997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.161997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.161997 (E_RNA) where: Base-Base interactions energy: -191.662 where: short stacking energy: -91.187 Base-Backbone interact. energy: -0.978 local terms energy: -101.521515 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -21.207 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: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -254.013947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.013947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.013947 (E_RNA) where: Base-Base interactions energy: -166.107 where: short stacking energy: -76.171 Base-Backbone interact. energy: -0.601 local terms energy: -87.305985 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -12.904 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: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -114.430095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.430095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.430095 (E_RNA) where: Base-Base interactions energy: -44.670 where: short stacking energy: -29.063 Base-Backbone interact. energy: 1.406 local terms energy: -71.165702 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -10.517 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -4.048 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: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -383.680301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.680301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.680301 (E_RNA) where: Base-Base interactions energy: -267.898 where: short stacking energy: -112.904 Base-Backbone interact. energy: -3.212 local terms energy: -112.569789 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -26.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -382.467584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.467584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.467584 (E_RNA) where: Base-Base interactions energy: -260.481 where: short stacking energy: -107.129 Base-Backbone interact. energy: -0.873 local terms energy: -121.113031 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -26.610 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: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -340.837593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.837593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.837593 (E_RNA) where: Base-Base interactions energy: -241.217 where: short stacking energy: -103.345 Base-Backbone interact. energy: -0.305 local terms energy: -99.314796 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -17.542 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: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -365.533463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.533463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.533463 (E_RNA) where: Base-Base interactions energy: -246.242 where: short stacking energy: -118.448 Base-Backbone interact. energy: -0.973 local terms energy: -118.318194 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -336.403729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.403729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.403729 (E_RNA) where: Base-Base interactions energy: -238.513 where: short stacking energy: -96.797 Base-Backbone interact. energy: 0.124 local terms energy: -98.014830 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -24.209 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: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -348.830607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.830607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.830607 (E_RNA) where: Base-Base interactions energy: -233.030 where: short stacking energy: -103.841 Base-Backbone interact. energy: -0.654 local terms energy: -115.146933 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -29.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -296.320497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.320497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.320497 (E_RNA) where: Base-Base interactions energy: -200.659 where: short stacking energy: -93.338 Base-Backbone interact. energy: 0.796 local terms energy: -96.457001 where: bonds (distance) C4'-P energy: -9.927 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -23.656 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: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -295.842997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.842997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.842997 (E_RNA) where: Base-Base interactions energy: -201.869 where: short stacking energy: -95.034 Base-Backbone interact. energy: -0.278 local terms energy: -93.695941 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -21.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -260.900560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.900560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.900560 (E_RNA) where: Base-Base interactions energy: -168.744 where: short stacking energy: -71.314 Base-Backbone interact. energy: -0.262 local terms energy: -91.894336 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -13.174 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: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -105.676392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.676392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.676392 (E_RNA) where: Base-Base interactions energy: -29.859 where: short stacking energy: -28.854 Base-Backbone interact. energy: -0.412 local terms energy: -75.405530 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: 3.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -385.925502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.925502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.925502 (E_RNA) where: Base-Base interactions energy: -286.090 where: short stacking energy: -124.136 Base-Backbone interact. energy: -0.387 local terms energy: -99.448775 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -23.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -379.156393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.156393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.156393 (E_RNA) where: Base-Base interactions energy: -263.493 where: short stacking energy: -113.889 Base-Backbone interact. energy: 2.237 local terms energy: -117.899723 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -26.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -342.871807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.871807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.871807 (E_RNA) where: Base-Base interactions energy: -242.928 where: short stacking energy: -102.038 Base-Backbone interact. energy: -0.769 local terms energy: -99.175287 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -20.333 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: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -360.538697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.538697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.538697 (E_RNA) where: Base-Base interactions energy: -244.715 where: short stacking energy: -109.862 Base-Backbone interact. energy: -0.071 local terms energy: -115.752136 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -29.634 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: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -335.600478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.600478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.600478 (E_RNA) where: Base-Base interactions energy: -235.865 where: short stacking energy: -98.507 Base-Backbone interact. energy: -0.061 local terms energy: -99.674211 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -23.739 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: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -290.640764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.640764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.640764 (E_RNA) where: Base-Base interactions energy: -196.777 where: short stacking energy: -74.045 Base-Backbone interact. energy: -0.352 local terms energy: -93.511708 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -14.925 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: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -327.278698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.278698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.278698 (E_RNA) where: Base-Base interactions energy: -221.322 where: short stacking energy: -88.677 Base-Backbone interact. energy: -0.292 local terms energy: -105.665569 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -22.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -288.003049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.003049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.003049 (E_RNA) where: Base-Base interactions energy: -189.882 where: short stacking energy: -97.355 Base-Backbone interact. energy: -0.032 local terms energy: -98.088987 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -28.092 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: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -276.203684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.203684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.203684 (E_RNA) where: Base-Base interactions energy: -193.540 where: short stacking energy: -72.122 Base-Backbone interact. energy: -0.347 local terms energy: -82.316089 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -10.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -116.977671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.977671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.977671 (E_RNA) where: Base-Base interactions energy: -44.972 where: short stacking energy: -40.672 Base-Backbone interact. energy: -0.073 local terms energy: -71.932759 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: 1.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -384.487880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.487880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.487880 (E_RNA) where: Base-Base interactions energy: -275.862 where: short stacking energy: -115.593 Base-Backbone interact. energy: -1.658 local terms energy: -106.967954 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -23.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -368.732550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.732550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.732550 (E_RNA) where: Base-Base interactions energy: -255.017 where: short stacking energy: -103.703 Base-Backbone interact. energy: -0.209 local terms energy: -113.506421 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -28.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -373.784163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.784163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.784163 (E_RNA) where: Base-Base interactions energy: -253.877 where: short stacking energy: -124.627 Base-Backbone interact. energy: -0.126 local terms energy: -119.780728 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -33.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -353.448664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.448664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.448664 (E_RNA) where: Base-Base interactions energy: -252.737 where: short stacking energy: -96.514 Base-Backbone interact. energy: -0.716 local terms energy: -99.995354 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -20.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -331.402035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.402035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.402035 (E_RNA) where: Base-Base interactions energy: -232.017 where: short stacking energy: -99.082 Base-Backbone interact. energy: -1.245 local terms energy: -98.140735 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -23.202 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: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -305.767146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.767146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.767146 (E_RNA) where: Base-Base interactions energy: -215.607 where: short stacking energy: -84.986 Base-Backbone interact. energy: -0.442 local terms energy: -89.718120 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -14.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -299.346746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.346746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.346746 (E_RNA) where: Base-Base interactions energy: -200.252 where: short stacking energy: -64.303 Base-Backbone interact. energy: -1.530 local terms energy: -97.565469 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -14.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -278.665431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.665431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.665431 (E_RNA) where: Base-Base interactions energy: -176.774 where: short stacking energy: -77.567 Base-Backbone interact. energy: -0.875 local terms energy: -101.016101 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -19.141 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: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -269.105461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.105461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.105461 (E_RNA) where: Base-Base interactions energy: -175.587 where: short stacking energy: -89.376 Base-Backbone interact. energy: -0.963 local terms energy: -92.555652 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -20.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -105.279337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.279337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.279337 (E_RNA) where: Base-Base interactions energy: -28.774 where: short stacking energy: -19.206 Base-Backbone interact. energy: -0.617 local terms energy: -75.888542 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: 5.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -388.816279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.816279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.816279 (E_RNA) where: Base-Base interactions energy: -264.507 where: short stacking energy: -113.458 Base-Backbone interact. energy: -1.434 local terms energy: -122.875386 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -23.951 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: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -378.074109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.074109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.074109 (E_RNA) where: Base-Base interactions energy: -256.264 where: short stacking energy: -127.380 Base-Backbone interact. energy: 0.063 local terms energy: -121.873162 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -34.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -362.290142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.290142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.290142 (E_RNA) where: Base-Base interactions energy: -249.551 where: short stacking energy: -106.511 Base-Backbone interact. energy: 0.392 local terms energy: -113.131477 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -24.367 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: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -353.492783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.492783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.492783 (E_RNA) where: Base-Base interactions energy: -260.225 where: short stacking energy: -97.972 Base-Backbone interact. energy: -0.764 local terms energy: -92.503990 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -20.926 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: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -328.287551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.287551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.287551 (E_RNA) where: Base-Base interactions energy: -222.135 where: short stacking energy: -94.490 Base-Backbone interact. energy: -0.110 local terms energy: -106.042548 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -24.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -318.691685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.691685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.691685 (E_RNA) where: Base-Base interactions energy: -212.793 where: short stacking energy: -85.090 Base-Backbone interact. energy: -0.248 local terms energy: -105.650649 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -19.588 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: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -309.005875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.005875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.005875 (E_RNA) where: Base-Base interactions energy: -214.946 where: short stacking energy: -87.452 Base-Backbone interact. energy: 0.996 local terms energy: -95.055811 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -14.610 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: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -326.918616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.918616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.918616 (E_RNA) where: Base-Base interactions energy: -222.622 where: short stacking energy: -100.015 Base-Backbone interact. energy: -0.082 local terms energy: -104.214518 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -27.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -259.170921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.170921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.170921 (E_RNA) where: Base-Base interactions energy: -171.535 where: short stacking energy: -81.716 Base-Backbone interact. energy: 0.519 local terms energy: -88.154454 where: bonds (distance) C4'-P energy: -11.106 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -16.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -111.742250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.742250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.742250 (E_RNA) where: Base-Base interactions energy: -47.595 where: short stacking energy: -38.291 Base-Backbone interact. energy: 0.725 local terms energy: -64.872609 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -13.180 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: 4.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -392.740880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.740880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.740880 (E_RNA) where: Base-Base interactions energy: -260.617 where: short stacking energy: -127.863 Base-Backbone interact. energy: -0.005 local terms energy: -132.118188 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -374.527749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.527749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.527749 (E_RNA) where: Base-Base interactions energy: -259.589 where: short stacking energy: -113.148 Base-Backbone interact. energy: -1.228 local terms energy: -113.710649 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -24.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -335.298836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.298836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.298836 (E_RNA) where: Base-Base interactions energy: -226.634 where: short stacking energy: -95.771 Base-Backbone interact. energy: 0.643 local terms energy: -109.307962 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -20.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -352.751692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.751692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.751692 (E_RNA) where: Base-Base interactions energy: -250.062 where: short stacking energy: -111.765 Base-Backbone interact. energy: -1.093 local terms energy: -101.597125 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -13.067 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -23.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -321.170586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.170586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.170586 (E_RNA) where: Base-Base interactions energy: -221.107 where: short stacking energy: -91.714 Base-Backbone interact. energy: -0.581 local terms energy: -99.483123 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -18.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -315.562397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.562397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.562397 (E_RNA) where: Base-Base interactions energy: -217.544 where: short stacking energy: -86.264 Base-Backbone interact. energy: -0.418 local terms energy: -97.600208 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -23.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -320.366108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.366108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.366108 (E_RNA) where: Base-Base interactions energy: -206.097 where: short stacking energy: -94.012 Base-Backbone interact. energy: -0.539 local terms energy: -113.730426 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -26.523 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: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -320.928905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.928905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.928905 (E_RNA) where: Base-Base interactions energy: -215.773 where: short stacking energy: -86.887 Base-Backbone interact. energy: 1.533 local terms energy: -106.688579 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -23.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -266.249286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.249286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.249286 (E_RNA) where: Base-Base interactions energy: -184.383 where: short stacking energy: -70.501 Base-Backbone interact. energy: -0.119 local terms energy: -81.747456 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -14.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -117.215293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.215293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.215293 (E_RNA) where: Base-Base interactions energy: -42.474 where: short stacking energy: -41.184 Base-Backbone interact. energy: -0.577 local terms energy: -74.164095 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: 2.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -381.717155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.717155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.717155 (E_RNA) where: Base-Base interactions energy: -256.193 where: short stacking energy: -123.128 Base-Backbone interact. energy: 0.585 local terms energy: -126.109199 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -380.348986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.348986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.348986 (E_RNA) where: Base-Base interactions energy: -272.811 where: short stacking energy: -108.186 Base-Backbone interact. energy: -0.443 local terms energy: -107.094854 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -24.914 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: 425 Temperature: 1.000000 Total energy: -340.688403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.688403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.688403 (E_RNA) where: Base-Base interactions energy: -236.212 where: short stacking energy: -94.176 Base-Backbone interact. energy: -0.407 local terms energy: -104.069972 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -24.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -331.778146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.778146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.778146 (E_RNA) where: Base-Base interactions energy: -229.166 where: short stacking energy: -92.998 Base-Backbone interact. energy: -0.908 local terms energy: -101.703836 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -21.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -330.451786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.451786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.451786 (E_RNA) where: Base-Base interactions energy: -223.075 where: short stacking energy: -95.347 Base-Backbone interact. energy: 0.001 local terms energy: -107.378662 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -16.602 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: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -328.831100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.831100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.831100 (E_RNA) where: Base-Base interactions energy: -226.504 where: short stacking energy: -98.914 Base-Backbone interact. energy: -0.038 local terms energy: -102.288443 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -27.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -303.342152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.342152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.342152 (E_RNA) where: Base-Base interactions energy: -202.609 where: short stacking energy: -96.876 Base-Backbone interact. energy: -0.057 local terms energy: -100.676893 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -22.067 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: 425 Temperature: 1.250000 Total energy: -320.127277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.127277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.127277 (E_RNA) where: Base-Base interactions energy: -221.399 where: short stacking energy: -93.527 Base-Backbone interact. energy: -0.649 local terms energy: -98.079894 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -23.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -254.643865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.643865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.643865 (E_RNA) where: Base-Base interactions energy: -167.931 where: short stacking energy: -78.069 Base-Backbone interact. energy: -0.739 local terms energy: -85.973760 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -12.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -121.999953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.999953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.999953 (E_RNA) where: Base-Base interactions energy: -51.853 where: short stacking energy: -44.971 Base-Backbone interact. energy: 0.117 local terms energy: -70.264185 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -5.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -383.585089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.585089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.585089 (E_RNA) where: Base-Base interactions energy: -270.228 where: short stacking energy: -110.485 Base-Backbone interact. energy: 0.446 local terms energy: -113.802513 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -23.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -375.042531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.042531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.042531 (E_RNA) where: Base-Base interactions energy: -263.651 where: short stacking energy: -118.252 Base-Backbone interact. energy: -0.016 local terms energy: -111.375903 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -30.718 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: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -344.295978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.295978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.295978 (E_RNA) where: Base-Base interactions energy: -247.058 where: short stacking energy: -97.392 Base-Backbone interact. energy: -0.314 local terms energy: -96.924110 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -23.333 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: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -349.357282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.357282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.357282 (E_RNA) where: Base-Base interactions energy: -231.351 where: short stacking energy: -91.950 Base-Backbone interact. energy: -0.992 local terms energy: -117.014182 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -23.351 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: 5, replica: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -346.692568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.692568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.692568 (E_RNA) where: Base-Base interactions energy: -236.419 where: short stacking energy: -96.197 Base-Backbone interact. energy: -0.278 local terms energy: -109.994719 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -21.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -342.446422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.446422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.446422 (E_RNA) where: Base-Base interactions energy: -243.590 where: short stacking energy: -112.618 Base-Backbone interact. energy: -0.130 local terms energy: -98.726527 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -26.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -326.257822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.257822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.257822 (E_RNA) where: Base-Base interactions energy: -227.537 where: short stacking energy: -88.776 Base-Backbone interact. energy: -0.143 local terms energy: -98.578031 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -19.884 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: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -305.473212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.473212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.473212 (E_RNA) where: Base-Base interactions energy: -212.483 where: short stacking energy: -80.097 Base-Backbone interact. energy: -0.525 local terms energy: -92.464745 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -10.324 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -20.577 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: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -263.767334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.767334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.767334 (E_RNA) where: Base-Base interactions energy: -166.992 where: short stacking energy: -77.885 Base-Backbone interact. energy: -0.312 local terms energy: -96.463453 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -24.352 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: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -109.561071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.561071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.561071 (E_RNA) where: Base-Base interactions energy: -47.005 where: short stacking energy: -39.644 Base-Backbone interact. energy: 2.503 local terms energy: -65.058628 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -8.555 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: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -379.117647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.117647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.117647 (E_RNA) where: Base-Base interactions energy: -270.677 where: short stacking energy: -116.808 Base-Backbone interact. energy: -0.452 local terms energy: -107.988639 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -28.505 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: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -368.981667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.981667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.981667 (E_RNA) where: Base-Base interactions energy: -258.546 where: short stacking energy: -114.978 Base-Backbone interact. energy: -0.167 local terms energy: -110.268578 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -28.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -348.517008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.517008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.517008 (E_RNA) where: Base-Base interactions energy: -235.417 where: short stacking energy: -99.110 Base-Backbone interact. energy: -0.537 local terms energy: -112.562811 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -20.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -364.603949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.603949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.603949 (E_RNA) where: Base-Base interactions energy: -243.197 where: short stacking energy: -110.195 Base-Backbone interact. energy: -0.209 local terms energy: -121.197359 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -29.970 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: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -334.053020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.053020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.053020 (E_RNA) where: Base-Base interactions energy: -230.759 where: short stacking energy: -97.072 Base-Backbone interact. energy: -0.917 local terms energy: -102.376370 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -22.143 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: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -339.859474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.859474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.859474 (E_RNA) where: Base-Base interactions energy: -230.518 where: short stacking energy: -91.921 Base-Backbone interact. energy: -0.295 local terms energy: -109.047237 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -23.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -328.815945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.815945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.815945 (E_RNA) where: Base-Base interactions energy: -231.730 where: short stacking energy: -102.540 Base-Backbone interact. energy: -0.170 local terms energy: -96.916189 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -25.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -327.904583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.904583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.904583 (E_RNA) where: Base-Base interactions energy: -223.157 where: short stacking energy: -90.611 Base-Backbone interact. energy: -0.254 local terms energy: -104.493189 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -19.667 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: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -250.893789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.893789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.893789 (E_RNA) where: Base-Base interactions energy: -161.897 where: short stacking energy: -77.751 Base-Backbone interact. energy: -0.072 local terms energy: -88.924877 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -13.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -126.069321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.069321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.069321 (E_RNA) where: Base-Base interactions energy: -55.513 where: short stacking energy: -53.212 Base-Backbone interact. energy: -0.331 local terms energy: -70.225254 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -8.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -379.047499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.047499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.047499 (E_RNA) where: Base-Base interactions energy: -269.834 where: short stacking energy: -113.494 Base-Backbone interact. energy: -1.522 local terms energy: -107.691162 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -27.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -364.304813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.304813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.304813 (E_RNA) where: Base-Base interactions energy: -243.749 where: short stacking energy: -113.543 Base-Backbone interact. energy: -0.440 local terms energy: -120.115125 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -28.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -369.125023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.125023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.125023 (E_RNA) where: Base-Base interactions energy: -251.638 where: short stacking energy: -109.971 Base-Backbone interact. energy: -0.291 local terms energy: -117.196342 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -29.607 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: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -331.290502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.290502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.290502 (E_RNA) where: Base-Base interactions energy: -236.878 where: short stacking energy: -88.253 Base-Backbone interact. energy: -0.118 local terms energy: -94.295002 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -14.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -348.478386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.478386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.478386 (E_RNA) where: Base-Base interactions energy: -237.603 where: short stacking energy: -100.415 Base-Backbone interact. energy: -0.874 local terms energy: -110.001842 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -25.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -322.821094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.821094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.821094 (E_RNA) where: Base-Base interactions energy: -221.448 where: short stacking energy: -88.646 Base-Backbone interact. energy: -1.295 local terms energy: -100.078445 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -24.426 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: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -322.998051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.998051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.998051 (E_RNA) where: Base-Base interactions energy: -226.167 where: short stacking energy: -92.352 Base-Backbone interact. energy: -0.099 local terms energy: -96.732378 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -24.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -339.315262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.315262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.315262 (E_RNA) where: Base-Base interactions energy: -234.171 where: short stacking energy: -107.834 Base-Backbone interact. energy: -0.030 local terms energy: -105.115007 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -29.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -236.060678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.060678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.060678 (E_RNA) where: Base-Base interactions energy: -162.920 where: short stacking energy: -72.714 Base-Backbone interact. energy: -0.407 local terms energy: -72.732857 where: bonds (distance) C4'-P energy: -9.250 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -14.128 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: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -117.653000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.653000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.653000 (E_RNA) where: Base-Base interactions energy: -44.055 where: short stacking energy: -28.656 Base-Backbone interact. energy: -0.074 local terms energy: -73.524178 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: -6.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -379.574598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.574598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.574598 (E_RNA) where: Base-Base interactions energy: -263.072 where: short stacking energy: -109.834 Base-Backbone interact. energy: -0.699 local terms energy: -115.803395 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -24.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -369.507473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.507473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.507473 (E_RNA) where: Base-Base interactions energy: -248.832 where: short stacking energy: -120.196 Base-Backbone interact. energy: -0.310 local terms energy: -120.365627 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -33.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -355.509581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.509581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.509581 (E_RNA) where: Base-Base interactions energy: -250.544 where: short stacking energy: -105.978 Base-Backbone interact. energy: -0.873 local terms energy: -104.091768 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -23.931 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: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -362.254615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.254615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.254615 (E_RNA) where: Base-Base interactions energy: -258.367 where: short stacking energy: -107.934 Base-Backbone interact. energy: -0.531 local terms energy: -103.357027 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -28.945 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: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -323.778308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.778308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.778308 (E_RNA) where: Base-Base interactions energy: -219.880 where: short stacking energy: -86.056 Base-Backbone interact. energy: -0.412 local terms energy: -103.486351 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -19.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -314.601970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.601970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.601970 (E_RNA) where: Base-Base interactions energy: -211.085 where: short stacking energy: -78.419 Base-Backbone interact. energy: -0.295 local terms energy: -103.222101 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -18.506 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: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -321.907740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.907740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.907740 (E_RNA) where: Base-Base interactions energy: -212.648 where: short stacking energy: -82.323 Base-Backbone interact. energy: -1.346 local terms energy: -107.913502 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -15.720 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: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -245.142499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.142499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.142499 (E_RNA) where: Base-Base interactions energy: -159.187 where: short stacking energy: -76.402 Base-Backbone interact. energy: -0.340 local terms energy: -85.615170 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -15.219 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: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -333.994141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.994141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.994141 (E_RNA) where: Base-Base interactions energy: -236.314 where: short stacking energy: -98.654 Base-Backbone interact. energy: -1.543 local terms energy: -96.137300 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -22.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -121.914297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.914297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.914297 (E_RNA) where: Base-Base interactions energy: -43.465 where: short stacking energy: -39.439 Base-Backbone interact. energy: -1.433 local terms energy: -77.016298 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -5.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -380.232264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.232264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.232264 (E_RNA) where: Base-Base interactions energy: -260.813 where: short stacking energy: -128.073 Base-Backbone interact. energy: -0.373 local terms energy: -119.046398 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -372.608648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.608648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.608648 (E_RNA) where: Base-Base interactions energy: -257.103 where: short stacking energy: -107.984 Base-Backbone interact. energy: -1.349 local terms energy: -114.156019 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -26.702 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: 3, replica: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -378.585732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.585732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.585732 (E_RNA) where: Base-Base interactions energy: -272.643 where: short stacking energy: -109.115 Base-Backbone interact. energy: 0.386 local terms energy: -106.328527 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -27.003 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: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -349.706687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.706687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.706687 (E_RNA) where: Base-Base interactions energy: -253.020 where: short stacking energy: -100.794 Base-Backbone interact. energy: -0.508 local terms energy: -96.178045 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -26.488 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: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -330.309957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.309957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.309957 (E_RNA) where: Base-Base interactions energy: -237.447 where: short stacking energy: -96.126 Base-Backbone interact. energy: -0.437 local terms energy: -92.426055 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -21.495 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: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -329.535393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.535393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.535393 (E_RNA) where: Base-Base interactions energy: -219.250 where: short stacking energy: -91.744 Base-Backbone interact. energy: -0.663 local terms energy: -109.622430 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -22.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -315.553293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.553293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.553293 (E_RNA) where: Base-Base interactions energy: -223.045 where: short stacking energy: -92.300 Base-Backbone interact. energy: -0.163 local terms energy: -92.345227 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -12.388 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: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -266.031286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.031286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.031286 (E_RNA) where: Base-Base interactions energy: -175.118 where: short stacking energy: -84.845 Base-Backbone interact. energy: -0.073 local terms energy: -90.840626 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -19.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -320.868686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.868686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.868686 (E_RNA) where: Base-Base interactions energy: -221.652 where: short stacking energy: -92.677 Base-Backbone interact. energy: -0.376 local terms energy: -98.840613 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -22.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -116.815358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.815358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.815358 (E_RNA) where: Base-Base interactions energy: -49.829 where: short stacking energy: -32.757 Base-Backbone interact. energy: -0.444 local terms energy: -66.542679 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -1.667 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: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -378.324046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.324046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.324046 (E_RNA) where: Base-Base interactions energy: -256.695 where: short stacking energy: -119.946 Base-Backbone interact. energy: -0.031 local terms energy: -121.597214 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -384.281381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.281381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.281381 (E_RNA) where: Base-Base interactions energy: -267.936 where: short stacking energy: -103.008 Base-Backbone interact. energy: -1.617 local terms energy: -114.728875 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -27.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -363.678905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.678905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.678905 (E_RNA) where: Base-Base interactions energy: -256.220 where: short stacking energy: -105.570 Base-Backbone interact. energy: -0.522 local terms energy: -106.936451 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -24.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -358.593911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.593911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.593911 (E_RNA) where: Base-Base interactions energy: -239.627 where: short stacking energy: -101.971 Base-Backbone interact. energy: -0.184 local terms energy: -118.783057 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -26.201 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: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -334.189769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.189769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.189769 (E_RNA) where: Base-Base interactions energy: -230.370 where: short stacking energy: -95.759 Base-Backbone interact. energy: -0.122 local terms energy: -103.698079 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -23.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -332.431542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.431542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.431542 (E_RNA) where: Base-Base interactions energy: -224.507 where: short stacking energy: -101.767 Base-Backbone interact. energy: -0.086 local terms energy: -107.838962 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -27.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -335.077039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.077039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.077039 (E_RNA) where: Base-Base interactions energy: -228.274 where: short stacking energy: -90.460 Base-Backbone interact. energy: 1.010 local terms energy: -107.813165 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -21.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -318.128531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.128531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.128531 (E_RNA) where: Base-Base interactions energy: -213.097 where: short stacking energy: -90.684 Base-Backbone interact. energy: -0.527 local terms energy: -104.504469 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -28.108 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: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -250.092949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.092949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.092949 (E_RNA) where: Base-Base interactions energy: -161.698 where: short stacking energy: -71.112 Base-Backbone interact. energy: -0.544 local terms energy: -87.851398 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -15.884 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: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -130.630803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.630803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.630803 (E_RNA) where: Base-Base interactions energy: -48.240 where: short stacking energy: -43.874 Base-Backbone interact. energy: -0.495 local terms energy: -81.895936 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -12.891 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: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -381.008875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.008875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.008875 (E_RNA) where: Base-Base interactions energy: -258.419 where: short stacking energy: -113.343 Base-Backbone interact. energy: -0.444 local terms energy: -122.145837 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -29.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -381.601006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.601006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.601006 (E_RNA) where: Base-Base interactions energy: -268.608 where: short stacking energy: -125.416 Base-Backbone interact. energy: 0.037 local terms energy: -113.030249 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -369.315192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.315192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.315192 (E_RNA) where: Base-Base interactions energy: -256.437 where: short stacking energy: -115.058 Base-Backbone interact. energy: -0.552 local terms energy: -112.326498 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -25.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -347.518923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.518923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.518923 (E_RNA) where: Base-Base interactions energy: -241.487 where: short stacking energy: -105.324 Base-Backbone interact. energy: -1.071 local terms energy: -104.960588 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -27.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -337.588467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.588467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.588467 (E_RNA) where: Base-Base interactions energy: -230.127 where: short stacking energy: -94.295 Base-Backbone interact. energy: -0.477 local terms energy: -106.984261 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -28.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -349.137371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.137371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.137371 (E_RNA) where: Base-Base interactions energy: -238.650 where: short stacking energy: -102.758 Base-Backbone interact. energy: -0.410 local terms energy: -110.077917 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -27.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -331.372967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.372967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.372967 (E_RNA) where: Base-Base interactions energy: -232.294 where: short stacking energy: -100.257 Base-Backbone interact. energy: -0.541 local terms energy: -98.538822 where: bonds (distance) C4'-P energy: -6.597 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -31.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -310.577070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.577070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.577070 (E_RNA) where: Base-Base interactions energy: -205.503 where: short stacking energy: -91.097 Base-Backbone interact. energy: -0.543 local terms energy: -104.531837 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -21.271 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: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -255.203840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.203840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.203840 (E_RNA) where: Base-Base interactions energy: -162.088 where: short stacking energy: -71.289 Base-Backbone interact. energy: -0.134 local terms energy: -92.982285 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -17.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -107.988407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.988407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.988407 (E_RNA) where: Base-Base interactions energy: -29.783 where: short stacking energy: -22.906 Base-Backbone interact. energy: -0.542 local terms energy: -77.664002 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: 2.246 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: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -382.670905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.670905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.670905 (E_RNA) where: Base-Base interactions energy: -264.947 where: short stacking energy: -110.483 Base-Backbone interact. energy: -0.785 local terms energy: -116.938101 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -29.619 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: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -378.147379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.147379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.147379 (E_RNA) where: Base-Base interactions energy: -242.055 where: short stacking energy: -121.356 Base-Backbone interact. energy: -0.048 local terms energy: -136.044608 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -34.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -371.274438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.274438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.274438 (E_RNA) where: Base-Base interactions energy: -261.359 where: short stacking energy: -111.102 Base-Backbone interact. energy: -0.447 local terms energy: -109.468055 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -27.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -353.612120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.612120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.612120 (E_RNA) where: Base-Base interactions energy: -248.997 where: short stacking energy: -102.914 Base-Backbone interact. energy: -0.798 local terms energy: -103.817118 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -27.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -339.457533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.457533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.457533 (E_RNA) where: Base-Base interactions energy: -237.988 where: short stacking energy: -103.656 Base-Backbone interact. energy: 1.608 local terms energy: -103.077474 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -26.441 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: 433 Temperature: 1.150000 Total energy: -326.081619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.081619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.081619 (E_RNA) where: Base-Base interactions energy: -222.441 where: short stacking energy: -89.378 Base-Backbone interact. energy: -0.426 local terms energy: -103.214290 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -24.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -320.150592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.150592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.150592 (E_RNA) where: Base-Base interactions energy: -219.906 where: short stacking energy: -100.312 Base-Backbone interact. energy: 0.145 local terms energy: -100.389276 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -27.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -317.103616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.103616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.103616 (E_RNA) where: Base-Base interactions energy: -211.777 where: short stacking energy: -94.538 Base-Backbone interact. energy: -0.765 local terms energy: -104.561572 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -26.626 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: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -257.607980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.607980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.607980 (E_RNA) where: Base-Base interactions energy: -169.907 where: short stacking energy: -73.004 Base-Backbone interact. energy: -0.632 local terms energy: -87.069450 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -16.154 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: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -110.114794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.114794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.114794 (E_RNA) where: Base-Base interactions energy: -33.701 where: short stacking energy: -27.057 Base-Backbone interact. energy: -0.248 local terms energy: -76.165332 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -16.510 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: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -389.108384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.108384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.108384 (E_RNA) where: Base-Base interactions energy: -261.492 where: short stacking energy: -128.112 Base-Backbone interact. energy: -0.006 local terms energy: -127.610741 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -370.646964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.646964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.646964 (E_RNA) where: Base-Base interactions energy: -257.107 where: short stacking energy: -115.259 Base-Backbone interact. energy: -1.096 local terms energy: -112.444096 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -26.328 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: 434 Temperature: 1.000000 Total energy: -366.972818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.972818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.972818 (E_RNA) where: Base-Base interactions energy: -254.773 where: short stacking energy: -113.947 Base-Backbone interact. energy: -0.585 local terms energy: -111.614401 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -26.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -335.224715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.224715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.224715 (E_RNA) where: Base-Base interactions energy: -228.182 where: short stacking energy: -96.438 Base-Backbone interact. energy: -1.013 local terms energy: -106.030370 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -26.336 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: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -325.584075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.584075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.584075 (E_RNA) where: Base-Base interactions energy: -223.860 where: short stacking energy: -94.893 Base-Backbone interact. energy: -0.047 local terms energy: -101.676899 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -20.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -350.104492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.104492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.104492 (E_RNA) where: Base-Base interactions energy: -247.564 where: short stacking energy: -105.236 Base-Backbone interact. energy: -0.193 local terms energy: -102.347927 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -23.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -330.203339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.203339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.203339 (E_RNA) where: Base-Base interactions energy: -234.690 where: short stacking energy: -110.144 Base-Backbone interact. energy: -0.429 local terms energy: -95.084813 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -30.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -308.182238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.182238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.182238 (E_RNA) where: Base-Base interactions energy: -203.305 where: short stacking energy: -83.634 Base-Backbone interact. energy: -0.198 local terms energy: -104.679186 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -25.580 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: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -266.066524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.066524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.066524 (E_RNA) where: Base-Base interactions energy: -178.110 where: short stacking energy: -78.971 Base-Backbone interact. energy: -0.302 local terms energy: -87.654887 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -16.197 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: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -114.328584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.328584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.328584 (E_RNA) where: Base-Base interactions energy: -39.230 where: short stacking energy: -38.964 Base-Backbone interact. energy: -1.013 local terms energy: -74.085866 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -5.653 tors. eta vs tors. theta energy: -4.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -384.962343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.962343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.962343 (E_RNA) where: Base-Base interactions energy: -263.951 where: short stacking energy: -128.167 Base-Backbone interact. energy: -0.003 local terms energy: -121.007473 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -366.907726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.907726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.907726 (E_RNA) where: Base-Base interactions energy: -249.141 where: short stacking energy: -105.172 Base-Backbone interact. energy: -0.117 local terms energy: -117.649783 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -24.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -354.452680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.452680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.452680 (E_RNA) where: Base-Base interactions energy: -247.036 where: short stacking energy: -107.226 Base-Backbone interact. energy: -0.651 local terms energy: -106.765786 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -28.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -356.130955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.130955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.130955 (E_RNA) where: Base-Base interactions energy: -248.471 where: short stacking energy: -112.333 Base-Backbone interact. energy: -0.804 local terms energy: -106.855900 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -22.507 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: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -329.285498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.285498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.285498 (E_RNA) where: Base-Base interactions energy: -221.605 where: short stacking energy: -88.445 Base-Backbone interact. energy: -0.861 local terms energy: -106.819048 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -18.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -353.942838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.942838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.942838 (E_RNA) where: Base-Base interactions energy: -234.583 where: short stacking energy: -107.290 Base-Backbone interact. energy: -0.199 local terms energy: -119.160587 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -30.820 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: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -330.770971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.770971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.770971 (E_RNA) where: Base-Base interactions energy: -231.980 where: short stacking energy: -97.529 Base-Backbone interact. energy: -0.223 local terms energy: -98.567762 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -14.790 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: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -278.599123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.599123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.599123 (E_RNA) where: Base-Base interactions energy: -180.512 where: short stacking energy: -91.522 Base-Backbone interact. energy: -0.131 local terms energy: -97.956074 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -12.729 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: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -313.264957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.264957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.264957 (E_RNA) where: Base-Base interactions energy: -212.376 where: short stacking energy: -88.579 Base-Backbone interact. energy: 0.602 local terms energy: -101.491669 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -18.594 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: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -115.531730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.531730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.531730 (E_RNA) where: Base-Base interactions energy: -38.318 where: short stacking energy: -38.318 Base-Backbone interact. energy: -0.063 local terms energy: -77.150774 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -3.086 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: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -383.704929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.704929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.704929 (E_RNA) where: Base-Base interactions energy: -260.298 where: short stacking energy: -124.950 Base-Backbone interact. energy: -0.021 local terms energy: -123.386049 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -36.293 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: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -371.534182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.534182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.534182 (E_RNA) where: Base-Base interactions energy: -255.962 where: short stacking energy: -110.317 Base-Backbone interact. energy: -0.348 local terms energy: -115.224084 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -28.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -369.429952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.429952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.429952 (E_RNA) where: Base-Base interactions energy: -259.924 where: short stacking energy: -109.495 Base-Backbone interact. energy: -0.866 local terms energy: -108.639791 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -28.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -354.377516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.377516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.377516 (E_RNA) where: Base-Base interactions energy: -241.713 where: short stacking energy: -104.258 Base-Backbone interact. energy: -0.448 local terms energy: -112.216386 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -23.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -356.404514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.404514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.404514 (E_RNA) where: Base-Base interactions energy: -244.902 where: short stacking energy: -113.153 Base-Backbone interact. energy: -0.285 local terms energy: -111.217418 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -33.522 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: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -322.092015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.092015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.092015 (E_RNA) where: Base-Base interactions energy: -227.595 where: short stacking energy: -92.007 Base-Backbone interact. energy: -0.779 local terms energy: -93.718913 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -13.048 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: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -332.108094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.108094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.108094 (E_RNA) where: Base-Base interactions energy: -229.238 where: short stacking energy: -99.708 Base-Backbone interact. energy: -1.221 local terms energy: -101.649284 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -23.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -259.331037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.331037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.331037 (E_RNA) where: Base-Base interactions energy: -163.932 where: short stacking energy: -80.938 Base-Backbone interact. energy: -0.084 local terms energy: -95.314868 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -19.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -335.233668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.233668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.233668 (E_RNA) where: Base-Base interactions energy: -243.322 where: short stacking energy: -92.638 Base-Backbone interact. energy: 0.517 local terms energy: -92.429001 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -25.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -112.806612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.806612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.806612 (E_RNA) where: Base-Base interactions energy: -42.570 where: short stacking energy: -41.724 Base-Backbone interact. energy: 1.026 local terms energy: -71.263114 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -4.065 tors. eta vs tors. theta energy: -2.711 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: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -384.301111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.301111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.301111 (E_RNA) where: Base-Base interactions energy: -256.560 where: short stacking energy: -114.715 Base-Backbone interact. energy: -0.422 local terms energy: -127.319138 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -34.253 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: 437 Temperature: 0.950000 Total energy: -367.282347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.282347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.282347 (E_RNA) where: Base-Base interactions energy: -249.839 where: short stacking energy: -103.092 Base-Backbone interact. energy: 0.183 local terms energy: -117.626582 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -27.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -352.807990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.807990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.807990 (E_RNA) where: Base-Base interactions energy: -241.166 where: short stacking energy: -101.670 Base-Backbone interact. energy: -0.335 local terms energy: -111.307356 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -23.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -358.358671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.358671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.358671 (E_RNA) where: Base-Base interactions energy: -246.515 where: short stacking energy: -111.070 Base-Backbone interact. energy: -0.544 local terms energy: -111.300328 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -32.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -325.921266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.921266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.921266 (E_RNA) where: Base-Base interactions energy: -220.253 where: short stacking energy: -94.398 Base-Backbone interact. energy: 1.964 local terms energy: -107.631466 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -17.838 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: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -323.723158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.723158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.723158 (E_RNA) where: Base-Base interactions energy: -217.439 where: short stacking energy: -94.480 Base-Backbone interact. energy: -0.398 local terms energy: -105.886327 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -21.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -332.624548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.624548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.624548 (E_RNA) where: Base-Base interactions energy: -226.079 where: short stacking energy: -93.469 Base-Backbone interact. energy: -0.410 local terms energy: -106.135294 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -20.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -313.687247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.687247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.687247 (E_RNA) where: Base-Base interactions energy: -220.452 where: short stacking energy: -90.865 Base-Backbone interact. energy: -0.238 local terms energy: -92.997231 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -277.492985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.492985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.492985 (E_RNA) where: Base-Base interactions energy: -186.422 where: short stacking energy: -71.548 Base-Backbone interact. energy: -0.784 local terms energy: -90.286446 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -18.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -130.361344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.361344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.361344 (E_RNA) where: Base-Base interactions energy: -52.996 where: short stacking energy: -49.455 Base-Backbone interact. energy: -0.157 local terms energy: -77.208552 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -5.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -383.740120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.740120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.740120 (E_RNA) where: Base-Base interactions energy: -258.004 where: short stacking energy: -114.334 Base-Backbone interact. energy: -1.492 local terms energy: -124.243939 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -33.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -376.739228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.739228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.739228 (E_RNA) where: Base-Base interactions energy: -248.869 where: short stacking energy: -121.414 Base-Backbone interact. energy: -0.061 local terms energy: -127.808909 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -33.227 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: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -353.044953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.044953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.044953 (E_RNA) where: Base-Base interactions energy: -236.081 where: short stacking energy: -109.737 Base-Backbone interact. energy: -0.216 local terms energy: -116.748511 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -31.472 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: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -344.524595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.524595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.524595 (E_RNA) where: Base-Base interactions energy: -244.307 where: short stacking energy: -101.257 Base-Backbone interact. energy: -0.521 local terms energy: -99.696881 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -20.427 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: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -317.496578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.496578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.496578 (E_RNA) where: Base-Base interactions energy: -225.476 where: short stacking energy: -95.316 Base-Backbone interact. energy: 0.095 local terms energy: -92.115586 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -15.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -330.008521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.008521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.008521 (E_RNA) where: Base-Base interactions energy: -216.985 where: short stacking energy: -85.715 Base-Backbone interact. energy: 1.700 local terms energy: -114.722756 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -23.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -323.070847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.070847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.070847 (E_RNA) where: Base-Base interactions energy: -217.977 where: short stacking energy: -90.840 Base-Backbone interact. energy: 0.466 local terms energy: -105.560597 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -24.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -306.945473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.945473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.945473 (E_RNA) where: Base-Base interactions energy: -225.236 where: short stacking energy: -87.611 Base-Backbone interact. energy: -0.398 local terms energy: -81.312185 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -13.906 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: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -285.256591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.256591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.256591 (E_RNA) where: Base-Base interactions energy: -192.561 where: short stacking energy: -78.786 Base-Backbone interact. energy: -0.056 local terms energy: -92.639510 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -17.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -118.412212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.412212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.412212 (E_RNA) where: Base-Base interactions energy: -49.802 where: short stacking energy: -49.802 Base-Backbone interact. energy: -0.406 local terms energy: -68.203992 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -10.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -375.340356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.340356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.340356 (E_RNA) where: Base-Base interactions energy: -261.474 where: short stacking energy: -115.638 Base-Backbone interact. energy: -0.740 local terms energy: -113.126889 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -25.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -382.696383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.696383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.696383 (E_RNA) where: Base-Base interactions energy: -262.705 where: short stacking energy: -126.350 Base-Backbone interact. energy: 2.201 local terms energy: -122.192121 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -30.391 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: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -359.195861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.195861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.195861 (E_RNA) where: Base-Base interactions energy: -246.995 where: short stacking energy: -110.907 Base-Backbone interact. energy: -0.699 local terms energy: -111.502237 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -30.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -354.971971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.971971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.971971 (E_RNA) where: Base-Base interactions energy: -255.012 where: short stacking energy: -107.510 Base-Backbone interact. energy: -0.993 local terms energy: -98.967391 where: bonds (distance) C4'-P energy: -11.036 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -28.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -337.953933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.953933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.953933 (E_RNA) where: Base-Base interactions energy: -232.629 where: short stacking energy: -107.934 Base-Backbone interact. energy: -0.200 local terms energy: -105.125197 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -26.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -336.994237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.994237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.994237 (E_RNA) where: Base-Base interactions energy: -231.593 where: short stacking energy: -84.654 Base-Backbone interact. energy: -0.067 local terms energy: -105.334362 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -25.440 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: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -323.955492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.955492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.955492 (E_RNA) where: Base-Base interactions energy: -226.983 where: short stacking energy: -94.378 Base-Backbone interact. energy: -0.496 local terms energy: -96.475662 where: bonds (distance) C4'-P energy: -11.270 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -26.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -320.358454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.358454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.358454 (E_RNA) where: Base-Base interactions energy: -215.945 where: short stacking energy: -88.181 Base-Backbone interact. energy: 0.111 local terms energy: -104.524764 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -23.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -276.919804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.919804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.919804 (E_RNA) where: Base-Base interactions energy: -188.001 where: short stacking energy: -71.590 Base-Backbone interact. energy: -0.378 local terms energy: -88.540703 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -14.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -123.855611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.855611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.855611 (E_RNA) where: Base-Base interactions energy: -51.436 where: short stacking energy: -42.007 Base-Backbone interact. energy: -0.235 local terms energy: -72.184293 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -6.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -374.055941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.055941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.055941 (E_RNA) where: Base-Base interactions energy: -250.965 where: short stacking energy: -121.724 Base-Backbone interact. energy: -0.132 local terms energy: -122.958577 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -375.756011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.756011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.756011 (E_RNA) where: Base-Base interactions energy: -265.318 where: short stacking energy: -119.729 Base-Backbone interact. energy: 0.506 local terms energy: -110.944868 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -29.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -365.575555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.575555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.575555 (E_RNA) where: Base-Base interactions energy: -255.505 where: short stacking energy: -115.286 Base-Backbone interact. energy: -0.351 local terms energy: -109.719664 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -28.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -347.795952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.795952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.795952 (E_RNA) where: Base-Base interactions energy: -232.553 where: short stacking energy: -108.017 Base-Backbone interact. energy: -0.415 local terms energy: -114.828293 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -30.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -360.258390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.258390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.258390 (E_RNA) where: Base-Base interactions energy: -249.357 where: short stacking energy: -106.095 Base-Backbone interact. energy: -0.161 local terms energy: -110.739580 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -31.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -347.214685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.214685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.214685 (E_RNA) where: Base-Base interactions energy: -240.015 where: short stacking energy: -102.502 Base-Backbone interact. energy: 0.009 local terms energy: -107.208001 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -25.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -315.412439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.412439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.412439 (E_RNA) where: Base-Base interactions energy: -213.330 where: short stacking energy: -90.908 Base-Backbone interact. energy: 1.076 local terms energy: -103.158307 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -21.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -327.062546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.062546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.062546 (E_RNA) where: Base-Base interactions energy: -237.511 where: short stacking energy: -90.439 Base-Backbone interact. energy: -0.299 local terms energy: -89.252422 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -23.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -252.564375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.564375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.564375 (E_RNA) where: Base-Base interactions energy: -159.231 where: short stacking energy: -80.887 Base-Backbone interact. energy: -0.191 local terms energy: -93.142311 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -15.526 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: 440 Temperature: 1.350000 Total energy: -103.771199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.771199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.771199 (E_RNA) where: Base-Base interactions energy: -28.181 where: short stacking energy: -24.232 Base-Backbone interact. energy: -0.140 local terms energy: -75.450368 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: 3.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -368.121795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.121795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.121795 (E_RNA) where: Base-Base interactions energy: -249.055 where: short stacking energy: -120.079 Base-Backbone interact. energy: -0.786 local terms energy: -118.281192 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -34.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -371.344531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.344531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.344531 (E_RNA) where: Base-Base interactions energy: -262.684 where: short stacking energy: -111.095 Base-Backbone interact. energy: -0.286 local terms energy: -108.374785 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -29.289 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: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -349.653890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.653890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.653890 (E_RNA) where: Base-Base interactions energy: -236.852 where: short stacking energy: -105.529 Base-Backbone interact. energy: 1.567 local terms energy: -114.368660 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -25.033 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: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -356.326561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.326561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.326561 (E_RNA) where: Base-Base interactions energy: -244.819 where: short stacking energy: -118.553 Base-Backbone interact. energy: -0.706 local terms energy: -110.801676 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -35.234 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: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -367.932963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.932963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.932963 (E_RNA) where: Base-Base interactions energy: -261.093 where: short stacking energy: -113.653 Base-Backbone interact. energy: -0.558 local terms energy: -106.282175 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -33.239 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: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -330.153176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.153176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.153176 (E_RNA) where: Base-Base interactions energy: -233.484 where: short stacking energy: -85.918 Base-Backbone interact. energy: -0.385 local terms energy: -96.284456 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -19.767 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: 7, replica: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -293.965669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.965669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.965669 (E_RNA) where: Base-Base interactions energy: -203.252 where: short stacking energy: -79.450 Base-Backbone interact. energy: -0.671 local terms energy: -90.042038 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -19.416 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: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -306.627357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.627357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.627357 (E_RNA) where: Base-Base interactions energy: -213.679 where: short stacking energy: -93.773 Base-Backbone interact. energy: -0.148 local terms energy: -92.801137 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -18.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -250.906778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.906778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.906778 (E_RNA) where: Base-Base interactions energy: -158.546 where: short stacking energy: -72.668 Base-Backbone interact. energy: -0.450 local terms energy: -91.911148 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -15.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -103.468581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.468581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.468581 (E_RNA) where: Base-Base interactions energy: -36.033 where: short stacking energy: -36.033 Base-Backbone interact. energy: -0.467 local terms energy: -66.968446 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -0.498 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: 442 Temperature: 0.900000 Total energy: -386.953719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.953719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.953719 (E_RNA) where: Base-Base interactions energy: -266.508 where: short stacking energy: -108.795 Base-Backbone interact. energy: -0.227 local terms energy: -120.218785 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -26.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -364.490384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.490384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.490384 (E_RNA) where: Base-Base interactions energy: -257.502 where: short stacking energy: -117.495 Base-Backbone interact. energy: 1.330 local terms energy: -108.318118 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -27.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -348.709343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.709343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.709343 (E_RNA) where: Base-Base interactions energy: -242.858 where: short stacking energy: -105.479 Base-Backbone interact. energy: 0.118 local terms energy: -105.968813 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -23.384 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: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -355.021655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.021655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.021655 (E_RNA) where: Base-Base interactions energy: -247.634 where: short stacking energy: -117.739 Base-Backbone interact. energy: -0.017 local terms energy: -107.371044 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -33.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -336.489697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.489697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.489697 (E_RNA) where: Base-Base interactions energy: -231.902 where: short stacking energy: -92.561 Base-Backbone interact. energy: -0.244 local terms energy: -104.343330 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -22.699 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: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -341.484151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.484151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.484151 (E_RNA) where: Base-Base interactions energy: -237.966 where: short stacking energy: -90.556 Base-Backbone interact. energy: -0.532 local terms energy: -102.986770 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -18.376 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: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -322.050950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.050950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.050950 (E_RNA) where: Base-Base interactions energy: -218.204 where: short stacking energy: -84.681 Base-Backbone interact. energy: -0.386 local terms energy: -103.460623 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -18.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -314.407440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.407440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.407440 (E_RNA) where: Base-Base interactions energy: -217.573 where: short stacking energy: -90.639 Base-Backbone interact. energy: -1.107 local terms energy: -95.726747 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -17.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -275.356335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.356335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.356335 (E_RNA) where: Base-Base interactions energy: -191.602 where: short stacking energy: -83.028 Base-Backbone interact. energy: 0.472 local terms energy: -84.226291 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -12.162 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: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -112.243032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.243032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.243032 (E_RNA) where: Base-Base interactions energy: -37.899 where: short stacking energy: -37.899 Base-Backbone interact. energy: -0.173 local terms energy: -74.170484 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -6.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -366.875155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.875155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.875155 (E_RNA) where: Base-Base interactions energy: -249.892 where: short stacking energy: -108.979 Base-Backbone interact. energy: -0.476 local terms energy: -116.507137 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -25.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -372.569633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.569633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.569633 (E_RNA) where: Base-Base interactions energy: -248.131 where: short stacking energy: -116.711 Base-Backbone interact. energy: -0.261 local terms energy: -124.177796 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -31.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -362.649876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.649876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.649876 (E_RNA) where: Base-Base interactions energy: -253.364 where: short stacking energy: -109.357 Base-Backbone interact. energy: 0.410 local terms energy: -109.696066 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -368.454324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.454324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.454324 (E_RNA) where: Base-Base interactions energy: -251.662 where: short stacking energy: -112.007 Base-Backbone interact. energy: -0.698 local terms energy: -116.094546 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -326.679846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.679846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.679846 (E_RNA) where: Base-Base interactions energy: -244.103 where: short stacking energy: -86.604 Base-Backbone interact. energy: -0.372 local terms energy: -82.205054 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -12.250 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: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -331.326363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.326363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.326363 (E_RNA) where: Base-Base interactions energy: -239.074 where: short stacking energy: -105.973 Base-Backbone interact. energy: -0.280 local terms energy: -91.972054 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -26.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -321.400949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.400949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.400949 (E_RNA) where: Base-Base interactions energy: -218.081 where: short stacking energy: -87.074 Base-Backbone interact. energy: -0.440 local terms energy: -102.879136 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -22.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -305.254808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.254808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.254808 (E_RNA) where: Base-Base interactions energy: -216.728 where: short stacking energy: -82.524 Base-Backbone interact. energy: -0.524 local terms energy: -88.002447 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -11.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -277.369833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.369833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.369833 (E_RNA) where: Base-Base interactions energy: -195.139 where: short stacking energy: -85.604 Base-Backbone interact. energy: -0.434 local terms energy: -81.796099 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -22.518 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: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -125.498830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.498830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.498830 (E_RNA) where: Base-Base interactions energy: -39.159 where: short stacking energy: -39.159 Base-Backbone interact. energy: -0.114 local terms energy: -86.225424 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -6.927 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: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -376.078780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.078780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.078780 (E_RNA) where: Base-Base interactions energy: -263.870 where: short stacking energy: -121.239 Base-Backbone interact. energy: -0.010 local terms energy: -112.198108 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -32.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -363.544075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.544075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.544075 (E_RNA) where: Base-Base interactions energy: -261.538 where: short stacking energy: -109.231 Base-Backbone interact. energy: -0.277 local terms energy: -101.729205 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -26.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -366.456737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.456737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.456737 (E_RNA) where: Base-Base interactions energy: -245.311 where: short stacking energy: -109.264 Base-Backbone interact. energy: -0.872 local terms energy: -120.273405 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -362.025015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.025015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.025015 (E_RNA) where: Base-Base interactions energy: -253.869 where: short stacking energy: -106.724 Base-Backbone interact. energy: -0.694 local terms energy: -107.462286 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -28.675 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: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -340.698285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.698285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.698285 (E_RNA) where: Base-Base interactions energy: -241.617 where: short stacking energy: -99.711 Base-Backbone interact. energy: -0.313 local terms energy: -98.768746 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -20.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -312.930060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.930060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.930060 (E_RNA) where: Base-Base interactions energy: -216.729 where: short stacking energy: -86.170 Base-Backbone interact. energy: -0.591 local terms energy: -95.609666 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -18.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -285.597308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.597308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.597308 (E_RNA) where: Base-Base interactions energy: -187.633 where: short stacking energy: -80.024 Base-Backbone interact. energy: -0.180 local terms energy: -97.784092 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -16.996 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: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -284.695237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.695237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.695237 (E_RNA) where: Base-Base interactions energy: -202.334 where: short stacking energy: -82.984 Base-Backbone interact. energy: -0.062 local terms energy: -82.299800 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -10.205 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: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -275.639620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.639620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.639620 (E_RNA) where: Base-Base interactions energy: -186.103 where: short stacking energy: -81.874 Base-Backbone interact. energy: 1.382 local terms energy: -90.919336 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -107.816861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.816861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.816861 (E_RNA) where: Base-Base interactions energy: -33.779 where: short stacking energy: -33.779 Base-Backbone interact. energy: 0.249 local terms energy: -74.287195 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -13.698 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -2.063 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: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -378.145392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.145392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.145392 (E_RNA) where: Base-Base interactions energy: -249.712 where: short stacking energy: -117.467 Base-Backbone interact. energy: -0.016 local terms energy: -128.417404 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -30.828 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: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -370.898622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.898622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.898622 (E_RNA) where: Base-Base interactions energy: -252.144 where: short stacking energy: -103.894 Base-Backbone interact. energy: -0.610 local terms energy: -118.144868 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -27.572 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: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -381.326140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.326140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.326140 (E_RNA) where: Base-Base interactions energy: -272.632 where: short stacking energy: -111.731 Base-Backbone interact. energy: -0.880 local terms energy: -107.814509 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -361.872909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.872909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.872909 (E_RNA) where: Base-Base interactions energy: -245.069 where: short stacking energy: -105.514 Base-Backbone interact. energy: -0.265 local terms energy: -116.538830 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -27.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -330.321682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.321682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.321682 (E_RNA) where: Base-Base interactions energy: -229.348 where: short stacking energy: -100.821 Base-Backbone interact. energy: -0.634 local terms energy: -100.339482 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -23.267 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: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -322.590490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.590490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.590490 (E_RNA) where: Base-Base interactions energy: -218.097 where: short stacking energy: -92.783 Base-Backbone interact. energy: -0.450 local terms energy: -104.043650 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -22.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -307.003532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.003532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.003532 (E_RNA) where: Base-Base interactions energy: -204.861 where: short stacking energy: -86.869 Base-Backbone interact. energy: -0.443 local terms energy: -101.699805 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -16.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -301.367228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.367228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.367228 (E_RNA) where: Base-Base interactions energy: -200.439 where: short stacking energy: -80.120 Base-Backbone interact. energy: -0.387 local terms energy: -100.541734 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -20.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -274.658989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.658989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.658989 (E_RNA) where: Base-Base interactions energy: -181.873 where: short stacking energy: -79.891 Base-Backbone interact. energy: -0.707 local terms energy: -92.079345 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -17.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -114.830227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.830227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.830227 (E_RNA) where: Base-Base interactions energy: -34.144 where: short stacking energy: -21.674 Base-Backbone interact. energy: -1.111 local terms energy: -79.575148 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: 5.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -386.540899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.540899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.540899 (E_RNA) where: Base-Base interactions energy: -257.441 where: short stacking energy: -126.909 Base-Backbone interact. energy: -0.011 local terms energy: -129.088545 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -38.906 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: 446 Temperature: 0.950000 Total energy: -381.934102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.934102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.934102 (E_RNA) where: Base-Base interactions energy: -258.569 where: short stacking energy: -109.187 Base-Backbone interact. energy: -1.528 local terms energy: -121.836892 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -26.525 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: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -364.222395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.222395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.222395 (E_RNA) where: Base-Base interactions energy: -260.799 where: short stacking energy: -110.649 Base-Backbone interact. energy: 0.100 local terms energy: -103.523266 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -24.227 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: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -348.065364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.065364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.065364 (E_RNA) where: Base-Base interactions energy: -245.182 where: short stacking energy: -102.342 Base-Backbone interact. energy: -0.463 local terms energy: -102.420108 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -22.970 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: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -338.649787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.649787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.649787 (E_RNA) where: Base-Base interactions energy: -229.738 where: short stacking energy: -101.061 Base-Backbone interact. energy: -0.783 local terms energy: -108.128724 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -23.963 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: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -330.367171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.367171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.367171 (E_RNA) where: Base-Base interactions energy: -231.694 where: short stacking energy: -100.211 Base-Backbone interact. energy: 0.074 local terms energy: -98.746503 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -21.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -304.103280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.103280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.103280 (E_RNA) where: Base-Base interactions energy: -213.842 where: short stacking energy: -87.705 Base-Backbone interact. energy: -0.245 local terms energy: -90.016307 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -17.374 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: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -288.707192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.707192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.707192 (E_RNA) where: Base-Base interactions energy: -194.183 where: short stacking energy: -77.778 Base-Backbone interact. energy: -0.865 local terms energy: -93.659452 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -14.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -262.377398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.377398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.377398 (E_RNA) where: Base-Base interactions energy: -175.042 where: short stacking energy: -77.625 Base-Backbone interact. energy: -0.331 local terms energy: -87.005208 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -15.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -126.281098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.281098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.281098 (E_RNA) where: Base-Base interactions energy: -52.340 where: short stacking energy: -44.799 Base-Backbone interact. energy: -0.073 local terms energy: -73.867586 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -5.081 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: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -379.969917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.969917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.969917 (E_RNA) where: Base-Base interactions energy: -256.127 where: short stacking energy: -124.488 Base-Backbone interact. energy: -0.002 local terms energy: -123.841186 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -35.880 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: 447 Temperature: 0.950000 Total energy: -378.587762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.587762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.587762 (E_RNA) where: Base-Base interactions energy: -265.199 where: short stacking energy: -120.247 Base-Backbone interact. energy: -0.957 local terms energy: -112.431633 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -33.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -365.689974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.689974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.689974 (E_RNA) where: Base-Base interactions energy: -253.479 where: short stacking energy: -118.377 Base-Backbone interact. energy: -0.038 local terms energy: -112.173281 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -26.629 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: 447 Temperature: 1.050000 Total energy: -354.986615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.986615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.986615 (E_RNA) where: Base-Base interactions energy: -244.721 where: short stacking energy: -101.081 Base-Backbone interact. energy: -0.785 local terms energy: -109.480560 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -27.041 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: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -338.151690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.151690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.151690 (E_RNA) where: Base-Base interactions energy: -226.516 where: short stacking energy: -95.309 Base-Backbone interact. energy: -0.160 local terms energy: -111.475129 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -23.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -322.772963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.772963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.772963 (E_RNA) where: Base-Base interactions energy: -223.258 where: short stacking energy: -93.921 Base-Backbone interact. energy: -0.250 local terms energy: -99.264918 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -25.776 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: 447 Temperature: 1.200000 Total energy: -278.139743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.139743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.139743 (E_RNA) where: Base-Base interactions energy: -180.632 where: short stacking energy: -88.148 Base-Backbone interact. energy: -0.336 local terms energy: -97.172139 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -20.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -282.247690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.247690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.247690 (E_RNA) where: Base-Base interactions energy: -201.196 where: short stacking energy: -78.472 Base-Backbone interact. energy: -1.985 local terms energy: -79.066335 where: bonds (distance) C4'-P energy: -10.397 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -10.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -244.339616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.339616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.339616 (E_RNA) where: Base-Base interactions energy: -161.354 where: short stacking energy: -73.083 Base-Backbone interact. energy: -1.213 local terms energy: -81.772325 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -14.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -131.432040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.432040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.432040 (E_RNA) where: Base-Base interactions energy: -56.350 where: short stacking energy: -31.592 Base-Backbone interact. energy: -0.488 local terms energy: -74.594090 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -1.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -383.651762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.651762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.651762 (E_RNA) where: Base-Base interactions energy: -263.045 where: short stacking energy: -111.608 Base-Backbone interact. energy: 0.683 local terms energy: -121.290132 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -23.390 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: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -379.345402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.345402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.345402 (E_RNA) where: Base-Base interactions energy: -251.970 where: short stacking energy: -122.941 Base-Backbone interact. energy: -1.021 local terms energy: -126.354921 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -33.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -353.606305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.606305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.606305 (E_RNA) where: Base-Base interactions energy: -238.838 where: short stacking energy: -118.884 Base-Backbone interact. energy: -0.189 local terms energy: -114.578959 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -364.543615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.543615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.543615 (E_RNA) where: Base-Base interactions energy: -251.257 where: short stacking energy: -101.871 Base-Backbone interact. energy: -0.332 local terms energy: -112.955122 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -25.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -339.765434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.765434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.765434 (E_RNA) where: Base-Base interactions energy: -230.588 where: short stacking energy: -91.382 Base-Backbone interact. energy: -1.338 local terms energy: -107.840021 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -21.894 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: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -331.096233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.096233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.096233 (E_RNA) where: Base-Base interactions energy: -227.895 where: short stacking energy: -87.000 Base-Backbone interact. energy: 0.477 local terms energy: -103.678228 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -24.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -283.868238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.868238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.868238 (E_RNA) where: Base-Base interactions energy: -194.487 where: short stacking energy: -77.225 Base-Backbone interact. energy: -0.257 local terms energy: -89.124562 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -12.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -277.448142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.448142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.448142 (E_RNA) where: Base-Base interactions energy: -187.797 where: short stacking energy: -77.581 Base-Backbone interact. energy: -0.100 local terms energy: -89.551807 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -15.695 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: 448 Temperature: 1.300000 Total energy: -251.167877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.167877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.167877 (E_RNA) where: Base-Base interactions energy: -161.721 where: short stacking energy: -74.228 Base-Backbone interact. energy: -0.534 local terms energy: -88.912614 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -11.264 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: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -109.623023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.623023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.623023 (E_RNA) where: Base-Base interactions energy: -42.751 where: short stacking energy: -41.406 Base-Backbone interact. energy: -0.109 local terms energy: -66.763230 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -5.015 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) out arg RESULTS//1/test-0034b8dc_01 DONE DONE